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MFCD09040712 molecular structure
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1-[4-(difluoromethoxy)phenyl]-2-fluoroethan-1-amine

ChemBase ID: 280116
Molecular Formular: C9H10F3NO
Molecular Mass: 205.1770096
Monoisotopic Mass: 205.07144861
SMILES and InChIs

SMILES:
C(Oc1ccc(cc1)C(N)CF)(F)F
Canonical SMILES:
FCC(c1ccc(cc1)OC(F)F)N
InChI:
InChI=1S/C9H10F3NO/c10-5-8(13)6-1-3-7(4-2-6)14-9(11)12/h1-4,8-9H,5,13H2
InChIKey:
OMESPTLWAHBLEZ-UHFFFAOYSA-N

Cite this record

CBID:280116 http://www.chembase.cn/molecule-280116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(difluoromethoxy)phenyl]-2-fluoroethan-1-amine
IUPAC Traditional name
1-[4-(difluoromethoxy)phenyl]-2-fluoroethanamine
Synonyms
1-[4-(difluoromethoxy)phenyl]-2-fluoroethanamine
MDL Number
MFCD09040712
PubChem SID
180665647
PubChem CID
16228758

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87189 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228758 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5589344  LogD (pH = 7.4) 1.0483253 
Log P 2.128858  Molar Refractivity 45.2739 cm3
Polarizability 17.357252 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.491 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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