(1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride

C10H12Cl2F3NO — CID 171236995

IUPAC(1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
SMILESCl.N[C@@H](C[C@@H](O)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C10H11ClF3NO.ClH/c11-7-3-1-6(2-4-7)8(16)5-9(15)10(12,13)14;/h1-4,8-9,16H,5,15H2;1H/t8-,9+;/m1./s1
InChIKeyQWPSSVODBXHJOT-RJUBDTSPSA-N
MW290.11 g/mol
LogP3.07
Rot. Bonds3

About (1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride

(1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride (PubChem CID 171236995) has the molecular formula C10H12Cl2F3NO and a molecular weight of 290.11 g/mol. Its IUPAC name is (1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
PubChem CID171236995
Molecular FormulaC10H12Cl2F3NO
Molecular Weight290.11 g/mol
Exact Mass289.02
IUPAC Name(1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
SMILESCl.N[C@@H](C[C@@H](O)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C10H11ClF3NO.ClH/c11-7-3-1-6(2-4-7)8(16)5-9(15)10(12,13)14;/h1-4,8-9,16H,5,15H2;1H/t8-,9+;/m1./s1
InChIKeyQWPSSVODBXHJOT-RJUBDTSPSA-N
XLogP3.07
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride
CID 171237279
4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
CID 171237249
(1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237169
(1R,3R)-3-amino-4,4,4-trifluoro-1-phenylbutan-1-ol;hydrochloride
CID 171237918
(1R,3R)-3-amino-4,4,4-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171237779
(1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol
CID 171237596
(1R,3R)-3-amino-1-(3-chlorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237874
(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol
CID 171236930
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride
CID 171237545
(1R,3R)-3-amino-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171237783
(1R,3R)-3-amino-1-(2,4-dichlorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237914
(1R,3S)-3-amino-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171236858

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
The IUPAC name of (1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride (CID 171236995) is (1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride.
What is the SMILES notation for (1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
The canonical SMILES for (1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride is Cl.N[C@@H](C[C@@H](O)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
The InChIKey is QWPSSVODBXHJOT-RJUBDTSPSA-N. The full InChI is InChI=1S/C10H11ClF3NO.ClH/c11-7-3-1-6(2-4-7)8(16)5-9(15)10(12,13)14;/h1-4,8-9,16H,5,15H2;1H/t8-,9+;/m1./s1.
What are the key properties of (1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
(1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride has a molecular weight of 290.11 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride is sourced from PubChem (CID 171236995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).