4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol

C11H10F3NO — CID 163219137

IUPAC4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol
SMILESNc1cc(C(F)(F)F)ccc1C#CCCO
InChIInChI=1S/C11H10F3NO/c12-11(13,14)9-5-4-8(10(15)7-9)3-1-2-6-16/h4-5,7,16H,2,6,15H2
InChIKeyWQVSTYFJCMGOOU-UHFFFAOYSA-N
MW229.20 g/mol
LogP2.02
Rot. Bonds1

About 4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol

4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol (PubChem CID 163219137) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol
PubChem CID163219137
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol
SMILESNc1cc(C(F)(F)F)ccc1C#CCCO
InChIInChI=1S/C11H10F3NO/c12-11(13,14)9-5-4-8(10(15)7-9)3-1-2-6-16/h4-5,7,16H,2,6,15H2
InChIKeyWQVSTYFJCMGOOU-UHFFFAOYSA-N
XLogP2.02
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(trifluoromethyl)-2-pyridinyl]but-3-yn-1-ol
CID 122242384
5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine
CID 106220221
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 59407755
1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene
CID 145268002
3-amino-4-(4-chlorobut-1-ynyl)phenol
CID 170467549
4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol
CID 79742605
2-(4-bromobut-1-ynyl)-5-fluoroaniline
CID 170465771
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine
CID 75365725
3-[2-amino-4-(trifluoromethyl)anilino]-2-methylpropane-1,2-diol
CID 66169467
1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818491
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine;hydrochloride
CID 75365724

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol (CID 163219137) is 4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol is Nc1cc(C(F)(F)F)ccc1C#CCCO.
What is the InChIKey of 4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol?
The InChIKey is WQVSTYFJCMGOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO/c12-11(13,14)9-5-4-8(10(15)7-9)3-1-2-6-16/h4-5,7,16H,2,6,15H2.
What are the key properties of 4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol?
4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol has a molecular weight of 229.20 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 163219137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).