3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide

C12H11ClFNO — CID 81435072

IUPAC3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide
SMILESC#CCN(CC)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFNO/c1-3-7-15(4-2)12(16)9-5-6-11(14)10(13)8-9/h1,5-6,8H,4,7H2,2H3
InChIKeyJKYVAFCSEPPEGZ-UHFFFAOYSA-N
MW239.68 g/mol
LogP2.57
Rot. Bonds3

About 3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide

3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide (PubChem CID 81435072) has the molecular formula C12H11ClFNO and a molecular weight of 239.68 g/mol. Its IUPAC name is 3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide
PubChem CID81435072
Molecular FormulaC12H11ClFNO
Molecular Weight239.68 g/mol
Exact Mass239.05
IUPAC Name3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide
SMILESC#CCN(CC)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFNO/c1-3-7-15(4-2)12(16)9-5-6-11(14)10(13)8-9/h1,5-6,8H,4,7H2,2H3
InChIKeyJKYVAFCSEPPEGZ-UHFFFAOYSA-N
XLogP2.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 52.57
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

2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid
CID 82875630
N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide
CID 82875675
5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide
CID 78970727
4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide
CID 100610965
N-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide
CID 104627858
3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide
CID 78970389
2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
CID 82875631
2-(2-chloro-6-fluorophenyl)-N-ethyl-N-prop-2-ynylacetamide
CID 78970591
N,N-diethyl-4-ethynyl-3-fluorobenzamide
CID 154814888
N-ethyl-2-oxo-N-prop-2-ynyl-1H-pyridine-4-carboxamide
CID 103764491
N-(3-amino-2,2-dimethylpropyl)-3-chloro-4-fluoro-N-propylbenzamide
CID 82878831
N-ethyl-3-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 78970396

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide?
The IUPAC name of 3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide (CID 81435072) is 3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide is C#CCN(CC)C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide?
The InChIKey is JKYVAFCSEPPEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO/c1-3-7-15(4-2)12(16)9-5-6-11(14)10(13)8-9/h1,5-6,8H,4,7H2,2H3.
What are the key properties of 3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide?
3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide has a molecular weight of 239.68 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 81435072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).