2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide

C13H13ClFNO — CID 78970523

IUPAC2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CCC)C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H13ClFNO/c1-3-7-16(8-4-2)13(17)11-6-5-10(15)9-12(11)14/h1,5-6,9H,4,7-8H2,2H3
InChIKeyUERVCLGYKXRPBH-UHFFFAOYSA-N
MW253.70 g/mol
LogP2.96
Rot. Bonds4

About 2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide

2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide (PubChem CID 78970523) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide
PubChem CID78970523
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CCC)C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H13ClFNO/c1-3-7-16(8-4-2)13(17)11-6-5-10(15)9-12(11)14/h1,5-6,9H,4,7-8H2,2H3
InChIKeyUERVCLGYKXRPBH-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 112702540
N-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide
CID 76927767
2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide
CID 78971088
6-fluoro-N-propyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 78970566
N-ethyl-5-fluoro-2-methyl-N-prop-2-ynylbenzamide
CID 78971177
2-fluoro-3-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 80717799
2,4-difluoro-5-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 112696480
2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide
CID 78970643
2-fluoro-N-propyl-N-prop-2-ynyl-5-(trifluoromethyl)benzamide
CID 80719183
2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 78970596
N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-ethyl-4-fluorobenzamide
CID 79668411
2-bromo-N-propyl-N-prop-2-ynylbenzamide
CID 78971034

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide?
The IUPAC name of 2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide (CID 78970523) is 2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide is C#CCN(CCC)C(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide?
The InChIKey is UERVCLGYKXRPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO/c1-3-7-16(8-4-2)13(17)11-6-5-10(15)9-12(11)14/h1,5-6,9H,4,7-8H2,2H3.
What are the key properties of 2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide?
2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide has a molecular weight of 253.70 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 78970523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).