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

C10H12Cl2F3NO2 — CID 171237545

IUPAC2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride
SMILESCl.N[C@H](C[C@H](O)c1cc(Cl)ccc1O)C(F)(F)F
InChIInChI=1S/C10H11ClF3NO2.ClH/c11-5-1-2-7(16)6(3-5)8(17)4-9(15)10(12,13)14;/h1-3,8-9,16-17H,4,15H2;1H/t8-,9+;/m0./s1
InChIKeyCCEBZRPSJQLQHX-OULXEKPRSA-N
MW306.11 g/mol
LogP2.78
Rot. Bonds3

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

2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride (PubChem CID 171237545) has the molecular formula C10H12Cl2F3NO2 and a molecular weight of 306.11 g/mol. Its IUPAC name is 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride
PubChem CID171237545
Molecular FormulaC10H12Cl2F3NO2
Molecular Weight306.11 g/mol
Exact Mass305.02
IUPAC Name2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride
SMILESCl.N[C@H](C[C@H](O)c1cc(Cl)ccc1O)C(F)(F)F
InChIInChI=1S/C10H11ClF3NO2.ClH/c11-5-1-2-7(16)6(3-5)8(17)4-9(15)10(12,13)14;/h1-3,8-9,16-17H,4,15H2;1H/t8-,9+;/m0./s1
InChIKeyCCEBZRPSJQLQHX-OULXEKPRSA-N
XLogP2.78
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride with MolForge

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Related Compounds

(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
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol
CID 171237598
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
CID 171237589
2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride
CID 171162014
(1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236995
4-[(1R,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]benzene-1,3-diol;hydrochloride
CID 171237887
(1R,3R)-3-amino-1-(3-chlorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237874
(1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 171237792
(1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237305
(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol
CID 171237196
(1R,3S)-3-amino-1-(2-chloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236881

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride?
The IUPAC name of 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride (CID 171237545) is 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride.
What is the SMILES notation for 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride?
The canonical SMILES for 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride is Cl.N[C@H](C[C@H](O)c1cc(Cl)ccc1O)C(F)(F)F.
What is the InChIKey of 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride?
The InChIKey is CCEBZRPSJQLQHX-OULXEKPRSA-N. The full InChI is InChI=1S/C10H11ClF3NO2.ClH/c11-5-1-2-7(16)6(3-5)8(17)4-9(15)10(12,13)14;/h1-3,8-9,16-17H,4,15H2;1H/t8-,9+;/m0./s1.
What are the key properties of 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride?
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride has a molecular weight of 306.11 g/mol, XLogP of 2.78, 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]-4-chlorophenol;hydrochloride is sourced from PubChem (CID 171237545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).