(1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol

C14H20F3NO — CID 171237596

IUPAC(1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol
SMILESCC(C)(C)c1ccc([C@@H](O)C[C@@H](N)C(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO/c1-13(2,3)10-6-4-9(5-7-10)11(19)8-12(18)14(15,16)17/h4-7,11-12,19H,8,18H2,1-3H3/t11-,12+/m0/s1
InChIKeyNIURMQYFWPTKOO-NWDGAFQWSA-N
MW275.31 g/mol
LogP3.30
Rot. Bonds3

About (1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol

(1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol (PubChem CID 171237596) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is (1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol.

Molecular Properties

Compound Name(1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol
PubChem CID171237596
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name(1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol
SMILESCC(C)(C)c1ccc([C@@H](O)C[C@@H](N)C(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO/c1-13(2,3)10-6-4-9(5-7-10)11(19)8-12(18)14(15,16)17/h4-7,11-12,19H,8,18H2,1-3H3/t11-,12+/m0/s1
InChIKeyNIURMQYFWPTKOO-NWDGAFQWSA-N
XLogP3.30
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol 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

(1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride
CID 171237279
(1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol
CID 177450380
4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
CID 171237249
(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol
CID 171236930
(1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236995
(1R,3R)-3-amino-4,4,4-trifluoro-1-phenylbutan-1-ol;hydrochloride
CID 171237918
(1S,3S)-3-amino-1-(4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237039
(1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol
CID 171237190
(1R,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237871
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237565
1-(4-tert-butylphenyl)propan-1-ol
CID 3279311
(1R,3R)-3-amino-4,4,4-trifluoro-1-(3-fluoro-4-methoxyphenyl)butan-1-ol
CID 171237844

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol?
The IUPAC name of (1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol (CID 171237596) is (1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol.
What is the SMILES notation for (1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol?
The canonical SMILES for (1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol is CC(C)(C)c1ccc([C@@H](O)C[C@@H](N)C(F)(F)F)cc1.
What is the InChIKey of (1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol?
The InChIKey is NIURMQYFWPTKOO-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H20F3NO/c1-13(2,3)10-6-4-9(5-7-10)11(19)8-12(18)14(15,16)17/h4-7,11-12,19H,8,18H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol?
(1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol has a molecular weight of 275.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol is sourced from PubChem (CID 171237596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).