4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide

C13H12F3NO2 — CID 63227870

IUPAC4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(NCCC(F)(F)F)c1ccc(C#CCO)cc1
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)7-8-17-12(19)11-5-3-10(4-6-11)2-1-9-18/h3-6,18H,7-9H2,(H,17,19)
InChIKeyANCJSORMOAKEIW-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.71
Rot. Bonds3

About 4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide

4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 63227870) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide
PubChem CID63227870
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(NCCC(F)(F)F)c1ccc(C#CCO)cc1
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)7-8-17-12(19)11-5-3-10(4-6-11)2-1-9-18/h3-6,18H,7-9H2,(H,17,19)
InChIKeyANCJSORMOAKEIW-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

4-(4-hydroxybut-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 63228058
5-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide
CID 63227424
4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide
CID 115521811
N-[2-(dimethylamino)ethyl]-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60816514
4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54922298
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737
4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione
CID 169485801
4-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 79039211
N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide
CID 25125996
4-(4-hydroxybut-1-ynyl)-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106295342
N-(3-amino-3-oxopropyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 60815623
4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54982374

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide (CID 63227870) is 4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide is O=C(NCCC(F)(F)F)c1ccc(C#CCO)cc1.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is ANCJSORMOAKEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c14-13(15,16)7-8-17-12(19)11-5-3-10(4-6-11)2-1-9-18/h3-6,18H,7-9H2,(H,17,19).
What are the key properties of 4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide?
4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)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 4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 63227870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).