2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol

C11H14F3NO2 — CID 171237598

IUPAC2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol
SMILESCc1ccc(O)c([C@@H](O)C[C@@H](N)C(F)(F)F)c1
InChIInChI=1S/C11H14F3NO2/c1-6-2-3-8(16)7(4-6)9(17)5-10(15)11(12,13)14/h2-4,9-10,16-17H,5,15H2,1H3/t9-,10+/m0/s1
InChIKeyQRPCBCIBHZLHIH-VHSXEESVSA-N
MW249.23 g/mol
LogP2.01
Rot. Bonds3

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

2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol (PubChem CID 171237598) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol
PubChem CID171237598
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol
SMILESCc1ccc(O)c([C@@H](O)C[C@@H](N)C(F)(F)F)c1
InChIInChI=1S/C11H14F3NO2/c1-6-2-3-8(16)7(4-6)9(17)5-10(15)11(12,13)14/h2-4,9-10,16-17H,5,15H2,1H3/t9-,10+/m0/s1
InChIKeyQRPCBCIBHZLHIH-VHSXEESVSA-N
XLogP2.01
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol 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

2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride
CID 171237545
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
CID 171237589
4-[(1R,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]benzene-1,3-diol;hydrochloride
CID 171237887
(1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol
CID 171237190
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride
CID 171312254
(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol
CID 171237196
2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-methylphenol
CID 55293346
(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-[(1R)-1,3-diaminopropyl]-4-methylphenol
CID 130972220
2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride
CID 171313260
2-[(1R)-1-hydroxyundecyl]-4-methylphenol
CID 98151788

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol?
The IUPAC name of 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol (CID 171237598) is 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol.
What is the SMILES notation for 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol?
The canonical SMILES for 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol is Cc1ccc(O)c([C@@H](O)C[C@@H](N)C(F)(F)F)c1.
What is the InChIKey of 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol?
The InChIKey is QRPCBCIBHZLHIH-VHSXEESVSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-6-2-3-8(16)7(4-6)9(17)5-10(15)11(12,13)14/h2-4,9-10,16-17H,5,15H2,1H3/t9-,10+/m0/s1.
What are the key properties of 2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol?
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol has a molecular weight of 249.23 g/mol, XLogP of 2.01, 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-methylphenol is sourced from PubChem (CID 171237598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).