(1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine

C16H17F2NO — CID 171313225

IUPAC(1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine
SMILESN[C@@H](CC(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H17F2NO/c17-16(18)10-15(19)13-6-8-14(9-7-13)20-11-12-4-2-1-3-5-12/h1-9,15-16H,10-11,19H2/t15-/m0/s1
InChIKeyKXIHXFSERGZEQO-HNNXBMFYSA-N
MW277.31 g/mol
LogP3.92
Rot. Bonds6

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

(1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine (PubChem CID 171313225) has the molecular formula C16H17F2NO and a molecular weight of 277.31 g/mol. Its IUPAC name is (1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine
PubChem CID171313225
Molecular FormulaC16H17F2NO
Molecular Weight277.31 g/mol
Exact Mass277.13
IUPAC Name(1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine
SMILESN[C@@H](CC(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H17F2NO/c17-16(18)10-15(19)13-6-8-14(9-7-13)20-11-12-4-2-1-3-5-12/h1-9,15-16H,10-11,19H2/t15-/m0/s1
InChIKeyKXIHXFSERGZEQO-HNNXBMFYSA-N
XLogP3.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854
(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine
CID 171230780
(1R)-3,3,3-trifluoro-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171211177
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313199
(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171230781
(1S)-2-cyclopropyl-1-(4-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171230778
1-(4-phenylmethoxyphenyl)but-3-en-1-amine
CID 10944951
(1R)-1-(4-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171211160
(1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine
CID 171230798
1-amino-2-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 70474392
2,2,2-trichloro-1-(4-phenylmethoxyphenyl)ethanamine
CID 56614966
(1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171230797

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine?
The IUPAC name of (1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine (CID 171313225) is (1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine.
What is the SMILES notation for (1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine?
The canonical SMILES for (1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine is N[C@@H](CC(F)F)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine?
The InChIKey is KXIHXFSERGZEQO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17F2NO/c17-16(18)10-15(19)13-6-8-14(9-7-13)20-11-12-4-2-1-3-5-12/h1-9,15-16H,10-11,19H2/t15-/m0/s1.
What are the key properties of (1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine?
(1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine has a molecular weight of 277.31 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine is sourced from PubChem (CID 171313225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).