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1007878-88-7 molecular structure
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2-(dimethylamino)-2-(3-fluorophenyl)acetic acid

ChemBase ID: 30867
Molecular Formular: C10H12FNO2
Molecular Mass: 197.2061832
Monoisotopic Mass: 197.08520685
SMILES and InChIs

SMILES:
c1(C(C(=O)O)N(C)C)cc(F)ccc1
Canonical SMILES:
CN(C(c1cccc(c1)F)C(=O)O)C
InChI:
InChI=1S/C10H12FNO2/c1-12(2)9(10(13)14)7-4-3-5-8(11)6-7/h3-6,9H,1-2H3,(H,13,14)
InChIKey:
XQASWZXVXUKBDJ-UHFFFAOYSA-N

Cite this record

CBID:30867 http://www.chembase.cn/molecule-30867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(dimethylamino)-2-(3-fluorophenyl)acetic acid
IUPAC Traditional name
(dimethylamino)(3-fluorophenyl)acetic acid
Synonyms
(dimethylamino)(3-fluorophenyl)acetic acid
Dimethylamino-(3-fluoro-phenyl)-acetic acid
CAS Number
1007878-88-7
MDL Number
MFCD08059912
PubChem SID
160994174
PubChem CID
43803168

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43803168 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1462909  H Acceptors
H Donor LogD (pH = 5.5) -0.982124 
LogD (pH = 7.4) -0.99074817  Log P -0.9820821 
Molar Refractivity 50.647 cm3 Polarizability 19.425156 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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