4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline

C16H12F3N — CID 44819185

IUPAC4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
SMILESC#Cc1ccc(NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12F3N/c1-2-12-6-8-15(9-7-12)20-11-13-4-3-5-14(10-13)16(17,18)19/h1,3-10,20H,11H2
InChIKeyPDGMLPGJELVIFQ-UHFFFAOYSA-N
MW275.27 g/mol
LogP4.30
Rot. Bonds3

About 4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline

4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 44819185) has the molecular formula C16H12F3N and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID44819185
Molecular FormulaC16H12F3N
Molecular Weight275.27 g/mol
Exact Mass275.09
IUPAC Name4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
SMILESC#Cc1ccc(NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12F3N/c1-2-12-6-8-15(9-7-12)20-11-13-4-3-5-14(10-13)16(17,18)19/h1,3-10,20H,11H2
InChIKeyPDGMLPGJELVIFQ-UHFFFAOYSA-N
XLogP4.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28878737
4-(chloromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 65025403
2-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 43436206
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28521330
3-chloro-5-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 107363874
4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile
CID 174921966
N-[(4-ethynylphenyl)methyl]aniline
CID 102397569
4-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 107620989
2-chloro-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 66252816
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine
CID 62338817

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline (CID 44819185) is 4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline is C#Cc1ccc(NCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is PDGMLPGJELVIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N/c1-2-12-6-8-15(9-7-12)20-11-13-4-3-5-14(10-13)16(17,18)19/h1,3-10,20H,11H2.
What are the key properties of 4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline?
4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 275.27 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 44819185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).