(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride

C17H19ClF3NO2 — CID 171243156

IUPAC(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
SMILESCCOc1cc([C@@H](N)C(F)(F)F)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C17H18F3NO2.ClH/c1-2-22-15-10-13(16(21)17(18,19)20)8-9-14(15)23-11-12-6-4-3-5-7-12;/h3-10,16H,2,11,21H2,1H3;1H/t16-;/m1./s1
InChIKeyWSVGPQMBEVYNAP-PKLMIRHRSA-N
MW361.79 g/mol
LogP4.65
Rot. Bonds6

About (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride

(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride (PubChem CID 171243156) has the molecular formula C17H19ClF3NO2 and a molecular weight of 361.79 g/mol. Its IUPAC name is (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
PubChem CID171243156
Molecular FormulaC17H19ClF3NO2
Molecular Weight361.79 g/mol
Exact Mass361.11
IUPAC Name(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
SMILESCCOc1cc([C@@H](N)C(F)(F)F)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C17H18F3NO2.ClH/c1-2-22-15-10-13(16(21)17(18,19)20)8-9-14(15)23-11-12-6-4-3-5-7-12;/h3-10,16H,2,11,21H2,1H3;1H/t16-;/m1./s1
InChIKeyWSVGPQMBEVYNAP-PKLMIRHRSA-N
XLogP4.65
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine
CID 66512660
(1R)-2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanamine
CID 66512512
(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
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313199
(1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride
CID 171269893
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280598
(S)-cyclopropyl-(3-ethoxy-4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171230032
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine
CID 171230009

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride?
The IUPAC name of (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride (CID 171243156) is (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride.
What is the SMILES notation for (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride?
The canonical SMILES for (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride is CCOc1cc([C@@H](N)C(F)(F)F)ccc1OCc1ccccc1.Cl.
What is the InChIKey of (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride?
The InChIKey is WSVGPQMBEVYNAP-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H18F3NO2.ClH/c1-2-22-15-10-13(16(21)17(18,19)20)8-9-14(15)23-11-12-6-4-3-5-7-12;/h3-10,16H,2,11,21H2,1H3;1H/t16-;/m1./s1.
What are the key properties of (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride?
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride has a molecular weight of 361.79 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride is sourced from PubChem (CID 171243156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).