(1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride

C18H21ClF3NO2 — CID 171234164

IUPAC(1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
SMILESCOc1cc([C@@H](N)CCC(F)(F)F)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C18H20F3NO2.ClH/c1-23-17-11-14(15(22)9-10-18(19,20)21)7-8-16(17)24-12-13-5-3-2-4-6-13;/h2-8,11,15H,9-10,12,22H2,1H3;1H/t15-;/m0./s1
InChIKeyYMGLTWZMCYIGKN-RSAXXLAASA-N
MW375.82 g/mol
LogP5.04
Rot. Bonds7

About (1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride

(1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride (PubChem CID 171234164) has the molecular formula C18H21ClF3NO2 and a molecular weight of 375.82 g/mol. Its IUPAC name is (1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
PubChem CID171234164
Molecular FormulaC18H21ClF3NO2
Molecular Weight375.82 g/mol
Exact Mass375.12
IUPAC Name(1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
SMILESCOc1cc([C@@H](N)CCC(F)(F)F)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C18H20F3NO2.ClH/c1-23-17-11-14(15(22)9-10-18(19,20)21)7-8-16(17)24-12-13-5-3-2-4-6-13;/h2-8,11,15H,9-10,12,22H2,1H3;1H/t15-;/m0./s1
InChIKeyYMGLTWZMCYIGKN-RSAXXLAASA-N
XLogP5.04
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.82
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171214534
(1R)-1-(3-methoxy-4-phenylmethoxyphenyl)hexan-1-amine;hydrochloride
CID 171214526
(1R)-3-fluoro-1-(4-methoxy-3-phenylmethoxyphenyl)propan-1-amine
CID 171213002
(1R)-2,2-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171244475
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171212991
(3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-ol;hydrochloride
CID 171213030
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171234157
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)hexan-1-amine;hydrochloride
CID 171212993
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)pentane-1,5-diamine;hydrochloride
CID 171212979
(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171230781
(1R)-4,4,4-trifluoro-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171211275
(1R)-2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanamine
CID 66512512

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride?
The IUPAC name of (1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride (CID 171234164) is (1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride is COc1cc([C@@H](N)CCC(F)(F)F)ccc1OCc1ccccc1.Cl.
What is the InChIKey of (1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride?
The InChIKey is YMGLTWZMCYIGKN-RSAXXLAASA-N. The full InChI is InChI=1S/C18H20F3NO2.ClH/c1-23-17-11-14(15(22)9-10-18(19,20)21)7-8-16(17)24-12-13-5-3-2-4-6-13;/h2-8,11,15H,9-10,12,22H2,1H3;1H/t15-;/m0./s1.
What are the key properties of (1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride?
(1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride has a molecular weight of 375.82 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171234164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).