(1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine

C12H17F2NO3 — CID 171312849

IUPAC(1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine
SMILESCOc1cc([C@@H](N)CC(F)F)cc(OC)c1OC
InChIInChI=1S/C12H17F2NO3/c1-16-9-4-7(8(15)6-11(13)14)5-10(17-2)12(9)18-3/h4-5,8,11H,6,15H2,1-3H3/t8-/m0/s1
InChIKeyPANZOJPYDDQSHS-QMMMGPOBSA-N
MW261.27 g/mol
LogP2.37
Rot. Bonds6

About (1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine

(1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine (PubChem CID 171312849) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is (1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine
PubChem CID171312849
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name(1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine
SMILESCOc1cc([C@@H](N)CC(F)F)cc(OC)c1OC
InChIInChI=1S/C12H17F2NO3/c1-16-9-4-7(8(15)6-11(13)14)5-10(17-2)12(9)18-3/h4-5,8,11H,6,15H2,1-3H3/t8-/m0/s1
InChIKeyPANZOJPYDDQSHS-QMMMGPOBSA-N
XLogP2.37
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol
CID 171312856
1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine
CID 116933323
(1R)-2-fluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 28820340
(1S)-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171199595
(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171199597
(1R)-2-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 171199612
(1S)-4-methyl-1-(3,4,5-trimethoxyphenyl)pentan-1-amine
CID 171219160
(1S)-2-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethanamine;hydrochloride
CID 171219140
4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 116940614
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 95452478
(1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313051
4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol
CID 171313762

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine?
The IUPAC name of (1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine (CID 171312849) is (1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine.
What is the SMILES notation for (1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine?
The canonical SMILES for (1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine is COc1cc([C@@H](N)CC(F)F)cc(OC)c1OC.
What is the InChIKey of (1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine?
The InChIKey is PANZOJPYDDQSHS-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-16-9-4-7(8(15)6-11(13)14)5-10(17-2)12(9)18-3/h4-5,8,11H,6,15H2,1-3H3/t8-/m0/s1.
What are the key properties of (1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine?
(1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine has a molecular weight of 261.27 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine is sourced from PubChem (CID 171312849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).