4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide

C11H9F3N2O — CID 170473673

IUPAC4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)8-6-7(4-5-9(8)15)2-1-3-10(16)17/h4-6H,3,15H2,(H2,16,17)
InChIKeyQUIITMYJQOXKCN-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.51
Rot. Bonds1

About 4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide

4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide (PubChem CID 170473673) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is 4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide.

Molecular Properties

Compound Name4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide
PubChem CID170473673
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC Name4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)8-6-7(4-5-9(8)15)2-1-3-10(16)17/h4-6H,3,15H2,(H2,16,17)
InChIKeyQUIITMYJQOXKCN-UHFFFAOYSA-N
XLogP1.51
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-3-bromophenyl)but-3-ynamide
CID 170474119
4-(4-amino-3-ethylphenyl)but-3-ynamide
CID 170473064
4-(4-amino-3-nitrophenyl)but-3-ynamide
CID 170473416
methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470102
4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide
CID 170473388
4-(4-chlorophenyl)but-3-ynamide
CID 170472446
4-(3-bromo-4-methylphenyl)but-3-ynamide
CID 170474096
ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471763
4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide
CID 170473438
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
4-(2,6-difluoro-4-pyridinyl)but-3-ynamide
CID 170474131
4-(3-nitrophenyl)but-3-ynamide
CID 170473123

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide?
The IUPAC name of 4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide (CID 170473673) is 4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide.
What is the SMILES notation for 4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide?
The canonical SMILES for 4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide is NC(=O)CC#Cc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide?
The InChIKey is QUIITMYJQOXKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c12-11(13,14)8-6-7(4-5-9(8)15)2-1-3-10(16)17/h4-6H,3,15H2,(H2,16,17).
What are the key properties of 4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide?
4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide has a molecular weight of 242.20 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide is sourced from PubChem (CID 170473673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).