(E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine

C12H15F2NO — CID 117326640

IUPAC(E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine
SMILESCOc1cccc(C(C)(F)F)c1/C=C/CN
InChIInChI=1S/C12H15F2NO/c1-12(13,14)10-6-3-7-11(16-2)9(10)5-4-8-15/h3-7H,8,15H2,1-2H3/b5-4+
InChIKeyQPLFBDVHBHNPDF-SNAWJCMRSA-N
MW227.25 g/mol
LogP2.78
Rot. Bonds4

About (E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine

(E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine (PubChem CID 117326640) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is (E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine
PubChem CID117326640
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name(E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine
SMILESCOc1cccc(C(C)(F)F)c1/C=C/CN
InChIInChI=1S/C12H15F2NO/c1-12(13,14)10-6-3-7-11(16-2)9(10)5-4-8-15/h3-7H,8,15H2,1-2H3/b5-4+
InChIKeyQPLFBDVHBHNPDF-SNAWJCMRSA-N
XLogP2.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine
CID 116811328
(E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117330030
2-fluoro-2-(2-methoxyphenyl)propan-1-amine
CID 84718782
(E)-3-[4-methoxy-3-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 117333672
3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869157
3-fluoro-3-(2-methoxyphenyl)-2,2-dimethylbutan-1-amine
CID 105483183
(E)-3-(3-tert-butyl-4-methoxyphenyl)prop-2-en-1-amine
CID 82286004
1-[2-(1,1-difluoroethyl)-6-methoxyphenyl]cyclopentan-1-amine
CID 117391217
3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 169464681
(E)-3-[2-methoxy-4-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 117333674
3-(2,6-dimethylphenyl)prop-2-en-1-amine
CID 169463179
2-[(E)-3-aminoprop-1-enyl]-6-methoxy-3-methylphenol
CID 117283641

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine (CID 117326640) is (E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine is COc1cccc(C(C)(F)F)c1/C=C/CN.
What is the InChIKey of (E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine?
The InChIKey is QPLFBDVHBHNPDF-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-12(13,14)10-6-3-7-11(16-2)9(10)5-4-8-15/h3-7H,8,15H2,1-2H3/b5-4+.
What are the key properties of (E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine?
(E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine has a molecular weight of 227.25 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine is sourced from PubChem (CID 117326640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).