3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide

C13H12ClF2NO2 — CID 115408367

IUPAC3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide
SMILESO=C(NCC(F)F)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C13H12ClF2NO2/c14-11-7-10(13(19)17-8-12(15)16)5-4-9(11)3-1-2-6-18/h4-5,7,12,18H,2,6,8H2,(H,17,19)
InChIKeyIYGIUTDOIJMBGV-UHFFFAOYSA-N
MW287.69 g/mol
LogP2.07
Rot. Bonds4

About 3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide

3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide (PubChem CID 115408367) has the molecular formula C13H12ClF2NO2 and a molecular weight of 287.69 g/mol. Its IUPAC name is 3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide
PubChem CID115408367
Molecular FormulaC13H12ClF2NO2
Molecular Weight287.69 g/mol
Exact Mass287.05
IUPAC Name3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide
SMILESO=C(NCC(F)F)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C13H12ClF2NO2/c14-11-7-10(13(19)17-8-12(15)16)5-4-9(11)3-1-2-6-18/h4-5,7,12,18H,2,6,8H2,(H,17,19)
InChIKeyIYGIUTDOIJMBGV-UHFFFAOYSA-N
XLogP2.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.69
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide 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

3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide
CID 81291077
N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81291003
N-(4-amino-4-oxobutyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81290384
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide
CID 81291243
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81292108
3-chloro-N-(2,2-difluoroethyl)-4-iodobenzamide
CID 103737133
3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide
CID 81288851
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145803
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81290098
3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 81290567
N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide
CID 113396880
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzamide
CID 81293128

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide?
The IUPAC name of 3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide (CID 115408367) is 3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide.
What is the SMILES notation for 3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide?
The canonical SMILES for 3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide is O=C(NCC(F)F)c1ccc(C#CCCO)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide?
The InChIKey is IYGIUTDOIJMBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO2/c14-11-7-10(13(19)17-8-12(15)16)5-4-9(11)3-1-2-6-18/h4-5,7,12,18H,2,6,8H2,(H,17,19).
What are the key properties of 3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide?
3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide has a molecular weight of 287.69 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide is sourced from PubChem (CID 115408367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).