3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline

C17H14F3N — CID 43755559

IUPAC3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline
SMILESC#Cc1cccc(NC(CC(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C17H14F3N/c1-2-13-7-6-10-15(11-13)21-16(12-17(18,19)20)14-8-4-3-5-9-14/h1,3-11,16,21H,12H2
InChIKeyYMXSATHZTLYBSQ-UHFFFAOYSA-N
MW289.30 g/mol
LogP4.77
Rot. Bonds4

About 3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline

3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline (PubChem CID 43755559) has the molecular formula C17H14F3N and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline.

Molecular Properties

Compound Name3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline
PubChem CID43755559
Molecular FormulaC17H14F3N
Molecular Weight289.30 g/mol
Exact Mass289.11
IUPAC Name3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline
SMILESC#Cc1cccc(NC(CC(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C17H14F3N/c1-2-13-7-6-10-15(11-13)21-16(12-17(18,19)20)14-8-4-3-5-9-14/h1,3-11,16,21H,12H2
InChIKeyYMXSATHZTLYBSQ-UHFFFAOYSA-N
XLogP4.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 54.77
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

1-(3-(Trifluoromethyl)phenyl)piperazine
CID 4296
N-ethyl-3-methylaniline
CID 7603
Benzylaniline
CID 66028
TFMPP hydrochloride
CID 3084246
N-(3-Methylphenyl)benzenemethanamine
CID 222281
Despropionyl meta-fluorofentanyl
CID 23741730
3-(Trifluoromethyl)-N-phenylaniline
CID 7548
N-(4-Fluorophenyl)-4-methylbenzylamine
CID 292877
N-(Alpha-allylbenzyl)aniline
CID 478545
N,N'-Ethylenedi-m-toluidine
CID 81493
N-(4-{[3-(trifluoromethyl)anilino]methyl}benzyl)-N-[3-(trifluoromethyl)phenyl]amine
CID 4225968
N-benzyl-4-fluoroaniline
CID 913402

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline?
The IUPAC name of 3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline (CID 43755559) is 3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline.
What is the SMILES notation for 3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline?
The canonical SMILES for 3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline is C#Cc1cccc(NC(CC(F)(F)F)c2ccccc2)c1.
What is the InChIKey of 3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline?
The InChIKey is YMXSATHZTLYBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N/c1-2-13-7-6-10-15(11-13)21-16(12-17(18,19)20)14-8-4-3-5-9-14/h1,3-11,16,21H,12H2.
What are the key properties of 3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline?
3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline has a molecular weight of 289.30 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline is sourced from PubChem (CID 43755559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).