4-prop-2-ynyl-N-(trifluoromethyl)aniline

C10H8F3N — CID 134448089

IUPAC4-prop-2-ynyl-N-(trifluoromethyl)aniline
SMILESC#CCc1ccc(NC(F)(F)F)cc1
InChIInChI=1S/C10H8F3N/c1-2-3-8-4-6-9(7-5-8)14-10(11,12)13/h1,4-7,14H,3H2
InChIKeyFDFGJGVISXISIV-UHFFFAOYSA-N
MW199.17 g/mol
LogP2.79
Rot. Bonds2

About 4-prop-2-ynyl-N-(trifluoromethyl)aniline

4-prop-2-ynyl-N-(trifluoromethyl)aniline (PubChem CID 134448089) has the molecular formula C10H8F3N and a molecular weight of 199.17 g/mol. Its IUPAC name is 4-prop-2-ynyl-N-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-prop-2-ynyl-N-(trifluoromethyl)aniline
PubChem CID134448089
Molecular FormulaC10H8F3N
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name4-prop-2-ynyl-N-(trifluoromethyl)aniline
SMILESC#CCc1ccc(NC(F)(F)F)cc1
InChIInChI=1S/C10H8F3N/c1-2-3-8-4-6-9(7-5-8)14-10(11,12)13/h1,4-7,14H,3H2
InChIKeyFDFGJGVISXISIV-UHFFFAOYSA-N
XLogP2.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynyl-N-(trifluoromethyl)aniline?
The IUPAC name of 4-prop-2-ynyl-N-(trifluoromethyl)aniline (CID 134448089) is 4-prop-2-ynyl-N-(trifluoromethyl)aniline.
What is the SMILES notation for 4-prop-2-ynyl-N-(trifluoromethyl)aniline?
The canonical SMILES for 4-prop-2-ynyl-N-(trifluoromethyl)aniline is C#CCc1ccc(NC(F)(F)F)cc1.
What is the InChIKey of 4-prop-2-ynyl-N-(trifluoromethyl)aniline?
The InChIKey is FDFGJGVISXISIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N/c1-2-3-8-4-6-9(7-5-8)14-10(11,12)13/h1,4-7,14H,3H2.
What are the key properties of 4-prop-2-ynyl-N-(trifluoromethyl)aniline?
4-prop-2-ynyl-N-(trifluoromethyl)aniline has a molecular weight of 199.17 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynyl-N-(trifluoromethyl)aniline is sourced from PubChem (CID 134448089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).