(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine

C18H21F2NO2 — CID 171313199

IUPAC(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine
SMILESCCOc1cc([C@@H](N)CC(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C18H21F2NO2/c1-2-22-17-10-14(15(21)11-18(19)20)8-9-16(17)23-12-13-6-4-3-5-7-13/h3-10,15,18H,2,11-12,21H2,1H3/t15-/m0/s1
InChIKeyKIXIXAAHSGSCNU-HNNXBMFYSA-N
MW321.37 g/mol
LogP4.32
Rot. Bonds8

About (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine

(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine (PubChem CID 171313199) has the molecular formula C18H21F2NO2 and a molecular weight of 321.37 g/mol. Its IUPAC name is (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine
PubChem CID171313199
Molecular FormulaC18H21F2NO2
Molecular Weight321.37 g/mol
Exact Mass321.15
IUPAC Name(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine
SMILESCCOc1cc([C@@H](N)CC(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C18H21F2NO2/c1-2-22-17-10-14(15(21)11-18(19)20)8-9-16(17)23-12-13-6-4-3-5-7-13/h3-10,15,18H,2,11-12,21H2,1H3/t15-/m0/s1
InChIKeyKIXIXAAHSGSCNU-HNNXBMFYSA-N
XLogP4.32
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-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

(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171230016
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine
CID 171230001
(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 171230054
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine
CID 66512660
(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171230057
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171210412
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171243156

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine?
The IUPAC name of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine (CID 171313199) is (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine.
What is the SMILES notation for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine?
The canonical SMILES for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine is CCOc1cc([C@@H](N)CC(F)F)ccc1OCc1ccccc1.
What is the InChIKey of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine?
The InChIKey is KIXIXAAHSGSCNU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21F2NO2/c1-2-22-17-10-14(15(21)11-18(19)20)8-9-16(17)23-12-13-6-4-3-5-7-13/h3-10,15,18H,2,11-12,21H2,1H3/t15-/m0/s1.
What are the key properties of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine?
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine has a molecular weight of 321.37 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine is sourced from PubChem (CID 171313199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).