2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride

C10H13ClF3NO2 — CID 171237589

IUPAC2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
SMILESCl.N[C@H](C[C@H](O)c1ccccc1O)C(F)(F)F
InChIInChI=1S/C10H12F3NO2.ClH/c11-10(12,13)9(14)5-8(16)6-3-1-2-4-7(6)15;/h1-4,8-9,15-16H,5,14H2;1H/t8-,9+;/m0./s1
InChIKeyARSJAYSBAMSPEO-OULXEKPRSA-N
MW271.67 g/mol
LogP2.13
Rot. Bonds3

About 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride

2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride (PubChem CID 171237589) has the molecular formula C10H13ClF3NO2 and a molecular weight of 271.67 g/mol. Its IUPAC name is 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
PubChem CID171237589
Molecular FormulaC10H13ClF3NO2
Molecular Weight271.67 g/mol
Exact Mass271.06
IUPAC Name2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
SMILESCl.N[C@H](C[C@H](O)c1ccccc1O)C(F)(F)F
InChIInChI=1S/C10H12F3NO2.ClH/c11-10(12,13)9(14)5-8(16)6-3-1-2-4-7(6)15;/h1-4,8-9,15-16H,5,14H2;1H/t8-,9+;/m0./s1
InChIKeyARSJAYSBAMSPEO-OULXEKPRSA-N
XLogP2.13
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]benzene-1,3-diol;hydrochloride
CID 171237887
(1R,3R)-3-amino-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171237893
(1S,3S)-3-amino-4,4,4-trifluoro-1-naphthalen-1-ylbutan-1-ol
CID 171237294
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-phenylbutan-1-ol;hydrochloride
CID 171237918
(1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237305
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol
CID 171237598
(1R,3R)-3-amino-1-(2,3-difluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237818
(1S,3S)-3-amino-1-(2,6-difluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237213
4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
CID 171237249
2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
CID 118797641
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 73424692

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride?
The IUPAC name of 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride (CID 171237589) is 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride.
What is the SMILES notation for 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride?
The canonical SMILES for 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride is Cl.N[C@H](C[C@H](O)c1ccccc1O)C(F)(F)F.
What is the InChIKey of 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride?
The InChIKey is ARSJAYSBAMSPEO-OULXEKPRSA-N. The full InChI is InChI=1S/C10H12F3NO2.ClH/c11-10(12,13)9(14)5-8(16)6-3-1-2-4-7(6)15;/h1-4,8-9,15-16H,5,14H2;1H/t8-,9+;/m0./s1.
What are the key properties of 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride?
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride has a molecular weight of 271.67 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride is sourced from PubChem (CID 171237589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).