4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide

C14H14ClF3N2O — CID 115521801

IUPAC4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide
SMILESNCC#Cc1ccc(C(=O)NCCCC(F)(F)F)cc1Cl
InChIInChI=1S/C14H14ClF3N2O/c15-12-9-11(5-4-10(12)3-1-7-19)13(21)20-8-2-6-14(16,17)18/h4-5,9H,2,6-8,19H2,(H,20,21)
InChIKeyORCKWEMTXHLSLN-UHFFFAOYSA-N
MW318.73 g/mol
LogP2.72
Rot. Bonds4

About 4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide

4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide (PubChem CID 115521801) has the molecular formula C14H14ClF3N2O and a molecular weight of 318.73 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide
PubChem CID115521801
Molecular FormulaC14H14ClF3N2O
Molecular Weight318.73 g/mol
Exact Mass318.07
IUPAC Name4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide
SMILESNCC#Cc1ccc(C(=O)NCCCC(F)(F)F)cc1Cl
InChIInChI=1S/C14H14ClF3N2O/c15-12-9-11(5-4-10(12)3-1-7-19)13(21)20-8-2-6-14(16,17)18/h4-5,9H,2,6-8,19H2,(H,20,21)
InChIKeyORCKWEMTXHLSLN-UHFFFAOYSA-N
XLogP2.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432507
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide
CID 115521811
3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 113326613
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 81295607
4-amino-3-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 115519387
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145803
N-(4-amino-4-oxobutyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81290384
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 81293317
2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride
CID 115522582
4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide
CID 81294052
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide
CID 115326942

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide (CID 115521801) is 4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide is NCC#Cc1ccc(C(=O)NCCCC(F)(F)F)cc1Cl.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide?
The InChIKey is ORCKWEMTXHLSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2O/c15-12-9-11(5-4-10(12)3-1-7-19)13(21)20-8-2-6-14(16,17)18/h4-5,9H,2,6-8,19H2,(H,20,21).
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide?
4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide has a molecular weight of 318.73 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide is sourced from PubChem (CID 115521801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).