N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide

C18H13F2NO2 — CID 90549499

IUPACN-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide
SMILESCC(=O)c1ccc(C#CCNC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H13F2NO2/c1-12(22)14-6-4-13(5-7-14)3-2-10-21-18(23)15-8-9-16(19)17(20)11-15/h4-9,11H,10H2,1H3,(H,21,23)
InChIKeyGNWZGPKFPSGRKJ-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.95
Rot. Bonds3

About N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide

N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide (PubChem CID 90549499) has the molecular formula C18H13F2NO2 and a molecular weight of 313.30 g/mol. Its IUPAC name is N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide
PubChem CID90549499
Molecular FormulaC18H13F2NO2
Molecular Weight313.30 g/mol
Exact Mass313.09
IUPAC NameN-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide
SMILESCC(=O)c1ccc(C#CCNC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H13F2NO2/c1-12(22)14-6-4-13(5-7-14)3-2-10-21-18(23)15-8-9-16(19)17(20)11-15/h4-9,11H,10H2,1H3,(H,21,23)
InChIKeyGNWZGPKFPSGRKJ-UHFFFAOYSA-N
XLogP2.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide
CID 90549485
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
CID 90549483
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide
CID 90549625
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide
CID 90549491
3,4-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549224
4-[3-[(4-chlorobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549768
1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea
CID 90553271
N-[3-(4-acetylphenyl)prop-2-ynyl]furan-2-carboxamide
CID 90549562
4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide
CID 90548264
N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
CID 90548123
N-[3-(4-acetamidophenyl)prop-2-ynyl]-4-methylbenzamide
CID 90551549
N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide
CID 90553313

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide?
The IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide (CID 90549499) is N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide is CC(=O)c1ccc(C#CCNC(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide?
The InChIKey is GNWZGPKFPSGRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO2/c1-12(22)14-6-4-13(5-7-14)3-2-10-21-18(23)15-8-9-16(19)17(20)11-15/h4-9,11H,10H2,1H3,(H,21,23).
What are the key properties of N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide?
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide has a molecular weight of 313.30 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide is sourced from PubChem (CID 90549499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).