2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide

C13H12F3NO2 — CID 60815894

IUPAC2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccccc1C#CCCO
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)9-17-12(19)11-7-2-1-5-10(11)6-3-4-8-18/h1-2,5,7,18H,4,8-9H2,(H,17,19)
InChIKeyYEYDTMQNJDKUQP-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.71
Rot. Bonds3

About 2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide

2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 60815894) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID60815894
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccccc1C#CCCO
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)9-17-12(19)11-7-2-1-5-10(11)6-3-4-8-18/h1-2,5,7,18H,4,8-9H2,(H,17,19)
InChIKeyYEYDTMQNJDKUQP-UHFFFAOYSA-N
XLogP1.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 54922071
2-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60815475
methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate
CID 61300517
4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54922298
N-[2-[ethyl(methyl)amino]ethyl]-2-(4-hydroxybut-1-ynyl)benzamide
CID 62640326
3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide
CID 104764882
2-(4-hydroxybut-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62641420
N-butan-2-yl-2-(4-hydroxybut-1-ynyl)benzamide
CID 54922339
N-[2-[cyclopropyl(methyl)amino]ethyl]-2-(4-hydroxybut-1-ynyl)benzamide
CID 62978560
2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 51072699
2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide
CID 61471494
N-(2,2-dimethylbutyl)-4-fluoro-2-(4-hydroxybut-1-ynyl)benzamide
CID 103463889

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide (CID 60815894) is 2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccccc1C#CCCO.
What is the InChIKey of 2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is YEYDTMQNJDKUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c14-13(15,16)9-17-12(19)11-7-2-1-5-10(11)6-3-4-8-18/h1-2,5,7,18H,4,8-9H2,(H,17,19).
What are the key properties of 2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide?
2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 271.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 60815894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).