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

C13H12F3NO2 — CID 54922298

IUPAC4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(C#CCCO)cc1
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)9-17-12(19)11-6-4-10(5-7-11)3-1-2-8-18/h4-7,18H,2,8-9H2,(H,17,19)
InChIKeyRZMQCHVOBSGFSA-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.71
Rot. Bonds3

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

4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 54922298) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID54922298
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(C#CCCO)cc1
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)9-17-12(19)11-6-4-10(5-7-11)3-1-2-8-18/h4-7,18H,2,8-9H2,(H,17,19)
InChIKeyRZMQCHVOBSGFSA-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-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106295342
4-(4-hydroxybut-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 63228058
ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 60816874
N-(3-amino-3-oxopropyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 60815623
2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 60815894
4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 63227870
4-hydroxy-N-[4-(4-hydroxybut-1-ynyl)phenyl]benzamide
CID 60803521
4-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78791752
N-cyclobutyl-4-(4-hydroxybut-1-ynyl)benzamide
CID 62414049
4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide
CID 60817167
ethane;4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 145192130
4-(4-hydroxybut-1-ynyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106406745

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide (CID 54922298) is 4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccc(C#CCCO)cc1.
What is the InChIKey of 4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is RZMQCHVOBSGFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c14-13(15,16)9-17-12(19)11-6-4-10(5-7-11)3-1-2-8-18/h4-7,18H,2,8-9H2,(H,17,19).
What are the key properties of 4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide?
4-(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 4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 54922298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).