1-[2-(difluoromethyl)phenyl]but-3-en-1-amine

C11H13F2N — CID 55273070

IUPAC1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
SMILESC=CCC(N)c1ccccc1C(F)F
InChIInChI=1S/C11H13F2N/c1-2-5-10(14)8-6-3-4-7-9(8)11(12)13/h2-4,6-7,10-11H,1,5,14H2
InChIKeyZYBBOQPUBNPOEJ-UHFFFAOYSA-N
MW197.23 g/mol
LogP3.20
Rot. Bonds4

About 1-[2-(difluoromethyl)phenyl]but-3-en-1-amine

1-[2-(difluoromethyl)phenyl]but-3-en-1-amine (PubChem CID 55273070) has the molecular formula C11H13F2N and a molecular weight of 197.23 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
PubChem CID55273070
Molecular FormulaC11H13F2N
Molecular Weight197.23 g/mol
Exact Mass197.10
IUPAC Name1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
SMILESC=CCC(N)c1ccccc1C(F)F
InChIInChI=1S/C11H13F2N/c1-2-5-10(14)8-6-3-4-7-9(8)11(12)13/h2-4,6-7,10-11H,1,5,14H2
InChIKeyZYBBOQPUBNPOEJ-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
CID 55270848
1-(2-chlorophenyl)but-3-en-1-amine
CID 15322297
(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277
(1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine
CID 55295815
1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine
CID 55272095
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
(1S)-1-(2-ethoxyphenyl)but-3-en-1-amine
CID 171221750
(1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine
CID 131079548
2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride
CID 171202045
(1R)-1-(2-fluoro-3-pyridinyl)but-3-en-1-amine;hydrochloride
CID 171203354
(1R)-1-(3-bromo-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171203684
(1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171228893

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)phenyl]but-3-en-1-amine?
The IUPAC name of 1-[2-(difluoromethyl)phenyl]but-3-en-1-amine (CID 55273070) is 1-[2-(difluoromethyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for 1-[2-(difluoromethyl)phenyl]but-3-en-1-amine?
The canonical SMILES for 1-[2-(difluoromethyl)phenyl]but-3-en-1-amine is C=CCC(N)c1ccccc1C(F)F.
What is the InChIKey of 1-[2-(difluoromethyl)phenyl]but-3-en-1-amine?
The InChIKey is ZYBBOQPUBNPOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N/c1-2-5-10(14)8-6-3-4-7-9(8)11(12)13/h2-4,6-7,10-11H,1,5,14H2.
What are the key properties of 1-[2-(difluoromethyl)phenyl]but-3-en-1-amine?
1-[2-(difluoromethyl)phenyl]but-3-en-1-amine has a molecular weight of 197.23 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 55273070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).