4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide

C13H13ClFNO — CID 103528497

IUPAC4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide
SMILESC#CC(CCC)NC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H13ClFNO/c1-3-5-10(4-2)16-13(17)11-7-6-9(14)8-12(11)15/h2,6-8,10H,3,5H2,1H3,(H,16,17)
InChIKeyDMPLPRVEJFIAPM-UHFFFAOYSA-N
MW253.70 g/mol
LogP3.01
Rot. Bonds4

About 4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide

4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide (PubChem CID 103528497) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide
PubChem CID103528497
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide
SMILESC#CC(CCC)NC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H13ClFNO/c1-3-5-10(4-2)16-13(17)11-7-6-9(14)8-12(11)15/h2,6-8,10H,3,5H2,1H3,(H,16,17)
InChIKeyDMPLPRVEJFIAPM-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-hex-1-yn-3-ylbenzamide
CID 103528717
5-amino-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223460
N-but-3-yn-2-yl-4-chloro-2-fluorobenzamide
CID 114390061
2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide
CID 106223518
2,4-difluoro-N-pent-1-yn-3-ylbenzamide
CID 103579084
3-amino-4-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223471
5-fluoro-N-hex-1-yn-3-yl-2-hydroxybenzamide
CID 103529109
2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide
CID 103578921
N-hex-1-yn-3-yl-2-hydroxy-4-methylbenzamide
CID 103528937
2-fluoro-N-hex-1-yn-3-yl-3-methylbenzamide
CID 103528693
N-(1-aminobutan-2-yl)-4-chloro-2-fluorobenzamide
CID 65194048
4-amino-N-hex-1-yn-3-yl-2-methylbenzamide
CID 106223497

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide?
The IUPAC name of 4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide (CID 103528497) is 4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide?
The canonical SMILES for 4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide is C#CC(CCC)NC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide?
The InChIKey is DMPLPRVEJFIAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO/c1-3-5-10(4-2)16-13(17)11-7-6-9(14)8-12(11)15/h2,6-8,10H,3,5H2,1H3,(H,16,17).
What are the key properties of 4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide?
4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide has a molecular weight of 253.70 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide is sourced from PubChem (CID 103528497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).