1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one

C13H12F3NO — CID 116589424

IUPAC1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESC#CCNCC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO/c1-2-6-17-9-12(18)8-10-4-3-5-11(7-10)13(14,15)16/h1,3-5,7,17H,6,8-9H2
InChIKeyCCPGAEYMSJPDLU-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.04
Rot. Bonds5

About 1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one

1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 116589424) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID116589424
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESC#CCNCC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO/c1-2-6-17-9-12(18)8-10-4-3-5-11(7-10)13(14,15)16/h1,3-5,7,17H,6,8-9H2
InChIKeyCCPGAEYMSJPDLU-UHFFFAOYSA-N
XLogP2.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
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

methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one
CID 82920013
4-(tert-butylamino)-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 116557886
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
N-[2-(ethylamino)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9224353
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
N-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide
CID 162222844
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
1-(2-bromophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62829314
N-[2-(ethylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119508394

Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one (CID 116589424) is 1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one is C#CCNCC(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is CCPGAEYMSJPDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-2-6-17-9-12(18)8-10-4-3-5-11(7-10)13(14,15)16/h1,3-5,7,17H,6,8-9H2.
What are the key properties of 1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one?
1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 255.24 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 116589424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).