3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline

C15H10F3N — CID 104854412

IUPAC3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
SMILESC#Cc1cccc(NCc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C15H10F3N/c1-2-10-4-3-5-12(6-10)19-9-11-7-14(17)15(18)8-13(11)16/h1,3-8,19H,9H2
InChIKeyZWSWHUFYTBFKPY-UHFFFAOYSA-N
MW261.25 g/mol
LogP3.70
Rot. Bonds3

About 3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline

3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline (PubChem CID 104854412) has the molecular formula C15H10F3N and a molecular weight of 261.25 g/mol. Its IUPAC name is 3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
PubChem CID104854412
Molecular FormulaC15H10F3N
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
SMILESC#Cc1cccc(NCc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C15H10F3N/c1-2-10-4-3-5-12(6-10)19-9-11-7-14(17)15(18)8-13(11)16/h1,3-8,19H,9H2
InChIKeyZWSWHUFYTBFKPY-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3-ethynylanilino)methyl]-4-fluorobenzamide
CID 28564172
N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline
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CID 79887180
N-[(2,3-dichlorophenyl)methyl]-3-ethynylaniline
CID 29053249
4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037418
3-ethynyl-N-(2-fluoroethyl)aniline
CID 80700246
2-[(3-ethynylanilino)methyl]-5-nitrosophenol
CID 142621586
2-[(3-ethynylanilino)methyl]benzoic acid
CID 103230660
2-[(3-ethynylanilino)methyl]-4-methylphenol
CID 63322524
3-ethynyl-N-(quinolin-4-ylmethyl)aniline
CID 63868765
N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline
CID 62699030
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline
CID 62100571

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline?
The IUPAC name of 3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline (CID 104854412) is 3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline.
What is the SMILES notation for 3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline?
The canonical SMILES for 3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline is C#Cc1cccc(NCc2cc(F)c(F)cc2F)c1.
What is the InChIKey of 3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline?
The InChIKey is ZWSWHUFYTBFKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N/c1-2-10-4-3-5-12(6-10)19-9-11-7-14(17)15(18)8-13(11)16/h1,3-8,19H,9H2.
What are the key properties of 3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline?
3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline has a molecular weight of 261.25 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline is sourced from PubChem (CID 104854412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).