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

C14H15F3N2O — CID 115521811

IUPAC4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide
SMILESNCC#Cc1ccc(C(=O)NCCCC(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)8-2-10-19-13(20)12-6-4-11(5-7-12)3-1-9-18/h4-7H,2,8-10,18H2,(H,19,20)
InChIKeyGLWPMQQDZTUWOR-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.07
Rot. Bonds4

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

4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide (PubChem CID 115521811) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide
PubChem CID115521811
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide
SMILESNCC#Cc1ccc(C(=O)NCCCC(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)8-2-10-19-13(20)12-6-4-11(5-7-12)3-1-9-18/h4-7H,2,8-10,18H2,(H,19,20)
InChIKeyGLWPMQQDZTUWOR-UHFFFAOYSA-N
XLogP2.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.07
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

N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide
CID 172548745
4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 115521801
4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 63227870
4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride
CID 119322430
4-hydrazinyl-N-(4,4,4-trifluorobutyl)benzamide
CID 115522193
4-(4-hydroxybut-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 63228058
4-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 79039211
4-(3-aminoprop-1-ynyl)-N-(3-methylbutyl)benzamide
CID 54922312
4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 60821775
4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride
CID 115519611
4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide
CID 62979614
3-hydroxy-4-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 104629259

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide (CID 115521811) is 4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide is NCC#Cc1ccc(C(=O)NCCCC(F)(F)F)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide?
The InChIKey is GLWPMQQDZTUWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c15-14(16,17)8-2-10-19-13(20)12-6-4-11(5-7-12)3-1-9-18/h4-7H,2,8-10,18H2,(H,19,20).
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide?
4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide has a molecular weight of 284.28 g/mol, XLogP of 2.07, 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)-N-(4,4,4-trifluorobutyl)benzamide is sourced from PubChem (CID 115521811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).