(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride

C17H19ClF3NO — CID 171230781

IUPAC(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H18F3NO.ClH/c18-17(19,20)11-10-16(21)14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13;/h1-9,16H,10-12,21H2;1H/t16-;/m0./s1
InChIKeyOPNQMQKVACHKBD-NTISSMGPSA-N
MW345.79 g/mol
LogP5.03
Rot. Bonds6

About (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride

(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride (PubChem CID 171230781) has the molecular formula C17H19ClF3NO and a molecular weight of 345.79 g/mol. Its IUPAC name is (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
PubChem CID171230781
Molecular FormulaC17H19ClF3NO
Molecular Weight345.79 g/mol
Exact Mass345.11
IUPAC Name(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H18F3NO.ClH/c18-17(19,20)11-10-16(21)14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13;/h1-9,16H,10-12,21H2;1H/t16-;/m0./s1
InChIKeyOPNQMQKVACHKBD-NTISSMGPSA-N
XLogP5.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.79
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride 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)-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
(1R)-4,4,4-trifluoro-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171211275
(1R)-1-(4-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171211160
(1R)-1-(4-phenylmethoxyphenyl)hexan-1-amine;hydrochloride
CID 171211172
(1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171230797
(1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171234164
(1R)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171214534
(1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine
CID 171313225
1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854
(1S)-2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243441
(1S)-4,4,4-trifluoro-1-(4-phenylphenyl)butan-1-amine
CID 171228019

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride?
The IUPAC name of (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride (CID 171230781) is (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride is Cl.N[C@@H](CCC(F)(F)F)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride?
The InChIKey is OPNQMQKVACHKBD-NTISSMGPSA-N. The full InChI is InChI=1S/C17H18F3NO.ClH/c18-17(19,20)11-10-16(21)14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13;/h1-9,16H,10-12,21H2;1H/t16-;/m0./s1.
What are the key properties of (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride?
(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride has a molecular weight of 345.79 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171230781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).