4-(4-chloro-3,5-difluorophenyl)but-3-ynamide

C10H6ClF2NO — CID 170472850

IUPAC4-(4-chloro-3,5-difluorophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C10H6ClF2NO/c11-10-7(12)4-6(5-8(10)13)2-1-3-9(14)15/h4-5H,3H2,(H2,14,15)
InChIKeyPAKDCGFQAKABQB-UHFFFAOYSA-N
MW229.61 g/mol
LogP1.85
Rot. Bonds1

About 4-(4-chloro-3,5-difluorophenyl)but-3-ynamide

4-(4-chloro-3,5-difluorophenyl)but-3-ynamide (PubChem CID 170472850) has the molecular formula C10H6ClF2NO and a molecular weight of 229.61 g/mol. Its IUPAC name is 4-(4-chloro-3,5-difluorophenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(4-chloro-3,5-difluorophenyl)but-3-ynamide
PubChem CID170472850
Molecular FormulaC10H6ClF2NO
Molecular Weight229.61 g/mol
Exact Mass229.01
IUPAC Name4-(4-chloro-3,5-difluorophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C10H6ClF2NO/c11-10-7(12)4-6(5-8(10)13)2-1-3-9(14)15/h4-5H,3H2,(H2,14,15)
InChIKeyPAKDCGFQAKABQB-UHFFFAOYSA-N
XLogP1.85
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.61
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,6-difluoro-4-pyridinyl)but-3-ynamide
CID 170474131
4-(4-chlorophenyl)but-3-ynamide
CID 170472446
4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide
CID 170473438
4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473649
4-(2-fluoropyrimidin-5-yl)but-3-ynamide
CID 170472464
4-(3,5-dimethoxyphenyl)but-3-ynamide
CID 170473319
4-(2,3,5-trichlorophenyl)but-3-ynamide
CID 170472839
4-(2,4-dichlorophenyl)but-3-ynamide
CID 170472586
5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid
CID 170473449
5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid
CID 170474174
tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate
CID 170474056
4-(2-chloroquinolin-6-yl)but-3-ynamide
CID 170473790

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-difluorophenyl)but-3-ynamide?
The IUPAC name of 4-(4-chloro-3,5-difluorophenyl)but-3-ynamide (CID 170472850) is 4-(4-chloro-3,5-difluorophenyl)but-3-ynamide.
What is the SMILES notation for 4-(4-chloro-3,5-difluorophenyl)but-3-ynamide?
The canonical SMILES for 4-(4-chloro-3,5-difluorophenyl)but-3-ynamide is NC(=O)CC#Cc1cc(F)c(Cl)c(F)c1.
What is the InChIKey of 4-(4-chloro-3,5-difluorophenyl)but-3-ynamide?
The InChIKey is PAKDCGFQAKABQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO/c11-10-7(12)4-6(5-8(10)13)2-1-3-9(14)15/h4-5H,3H2,(H2,14,15).
What are the key properties of 4-(4-chloro-3,5-difluorophenyl)but-3-ynamide?
4-(4-chloro-3,5-difluorophenyl)but-3-ynamide has a molecular weight of 229.61 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-difluorophenyl)but-3-ynamide is sourced from PubChem (CID 170472850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).