N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine

C12H12F3N — CID 114497826

IUPACN-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine
SMILESCCNCC#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3N/c1-2-16-9-5-7-10-6-3-4-8-11(10)12(13,14)15/h3-4,6,8,16H,2,9H2,1H3
InChIKeyYKOWBLVGAIVVRX-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.67
Rot. Bonds2

About N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine

N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine (PubChem CID 114497826) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine
PubChem CID114497826
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC NameN-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine
SMILESCCNCC#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3N/c1-2-16-9-5-7-10-6-3-4-8-11(10)12(13,14)15/h3-4,6,8,16H,2,9H2,1H3
InChIKeyYKOWBLVGAIVVRX-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553921
3-(2-ethoxyphenyl)-N-ethylprop-2-yn-1-amine
CID 114497836
4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 90550757
N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide
CID 90550872
2-phenoxy-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550785
1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene
CID 91427544
trimethyl-[2-[2-(trifluoromethyl)phenyl]ethynyl]silane
CID 68607160
1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene
CID 91031611
N-methyl-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-yn-1-amine
CID 102708608
5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide
CID 90550702
4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 121123998
4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide
CID 121123985

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine (CID 114497826) is N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine is CCNCC#Cc1ccccc1C(F)(F)F.
What is the InChIKey of N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is YKOWBLVGAIVVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N/c1-2-16-9-5-7-10-6-3-4-8-11(10)12(13,14)15/h3-4,6,8,16H,2,9H2,1H3.
What are the key properties of N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine?
N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 227.23 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 114497826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).