2-chloro-3-fluoro-N-pent-4-ynylbenzamide

C12H11ClFNO — CID 103708843

IUPAC2-chloro-3-fluoro-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C12H11ClFNO/c1-2-3-4-8-15-12(16)9-6-5-7-10(14)11(9)13/h1,5-7H,3-4,8H2,(H,15,16)
InChIKeyGLZBSMRVGLHCQG-UHFFFAOYSA-N
MW239.68 g/mol
LogP2.62
Rot. Bonds4

About 2-chloro-3-fluoro-N-pent-4-ynylbenzamide

2-chloro-3-fluoro-N-pent-4-ynylbenzamide (PubChem CID 103708843) has the molecular formula C12H11ClFNO and a molecular weight of 239.68 g/mol. Its IUPAC name is 2-chloro-3-fluoro-N-pent-4-ynylbenzamide.

Molecular Properties

Compound Name2-chloro-3-fluoro-N-pent-4-ynylbenzamide
PubChem CID103708843
Molecular FormulaC12H11ClFNO
Molecular Weight239.68 g/mol
Exact Mass239.05
IUPAC Name2-chloro-3-fluoro-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C12H11ClFNO/c1-2-3-4-8-15-12(16)9-6-5-7-10(14)11(9)13/h1,5-7H,3-4,8H2,(H,15,16)
InChIKeyGLZBSMRVGLHCQG-UHFFFAOYSA-N
XLogP2.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-fluoro-N-hex-5-ynylbenzamide
CID 103757958
3-amino-2-chloro-N-pent-4-ynylbenzamide
CID 106219785
2-chloro-N-(5-chloropentyl)-3-fluorobenzamide
CID 107321260
5-[(2-chloro-3-fluorobenzoyl)amino]pentanoic acid
CID 81362822
3-amino-2-hydroxy-N-pent-4-ynylbenzamide
CID 106219804
2,4-dichloro-N-pent-4-ynylbenzamide
CID 103709106
2-iodo-N-pent-4-ynylbenzamide
CID 103709110
3-amino-2-bromo-N-pent-4-ynylbenzamide
CID 106219842
N-[3-(2-bromoethoxy)propyl]-2-chloro-3-fluorobenzamide
CID 114171447
2-ethyl-N-pent-4-ynylbenzamide
CID 103816602
2-chloro-N-pent-4-ynylfuran-3-carboxamide
CID 106812151
N-hex-5-ynylnaphthalene-1-carboxamide
CID 103757850

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-N-pent-4-ynylbenzamide?
The IUPAC name of 2-chloro-3-fluoro-N-pent-4-ynylbenzamide (CID 103708843) is 2-chloro-3-fluoro-N-pent-4-ynylbenzamide.
What is the SMILES notation for 2-chloro-3-fluoro-N-pent-4-ynylbenzamide?
The canonical SMILES for 2-chloro-3-fluoro-N-pent-4-ynylbenzamide is C#CCCCNC(=O)c1cccc(F)c1Cl.
What is the InChIKey of 2-chloro-3-fluoro-N-pent-4-ynylbenzamide?
The InChIKey is GLZBSMRVGLHCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO/c1-2-3-4-8-15-12(16)9-6-5-7-10(14)11(9)13/h1,5-7H,3-4,8H2,(H,15,16).
What are the key properties of 2-chloro-3-fluoro-N-pent-4-ynylbenzamide?
2-chloro-3-fluoro-N-pent-4-ynylbenzamide has a molecular weight of 239.68 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-N-pent-4-ynylbenzamide is sourced from PubChem (CID 103708843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).