N-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline

C17H16F3N — CID 102383013

IUPACN-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline
SMILESC=CCC(Nc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N/c1-2-7-16(21-15-10-4-3-5-11-15)13-8-6-9-14(12-13)17(18,19)20/h2-6,8-12,16,21H,1,7H2
InChIKeyDQXWABIIXYCJBA-UHFFFAOYSA-N
MW291.32 g/mol
LogP5.43
Rot. Bonds5

About N-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline

N-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline (PubChem CID 102383013) has the molecular formula C17H16F3N and a molecular weight of 291.32 g/mol. Its IUPAC name is N-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline.

Molecular Properties

Compound NameN-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline
PubChem CID102383013
Molecular FormulaC17H16F3N
Molecular Weight291.32 g/mol
Exact Mass291.12
IUPAC NameN-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline
SMILESC=CCC(Nc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N/c1-2-7-16(21-15-10-4-3-5-11-15)13-8-6-9-14(12-13)17(18,19)20/h2-6,8-12,16,21H,1,7H2
InChIKeyDQXWABIIXYCJBA-UHFFFAOYSA-N
XLogP5.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.32
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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N-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline
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3-methyl-N-propyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
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3-methyl-N-propyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine
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N-[1-(4-fluorophenyl)propyl]-3-(trifluoromethyl)aniline
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1-(4-methylidene-6-phenylhex-1-en-3-yl)-3-(trifluoromethyl)benzene
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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline?
The IUPAC name of N-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline (CID 102383013) is N-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline.
What is the SMILES notation for N-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline?
The canonical SMILES for N-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline is C=CCC(Nc1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline?
The InChIKey is DQXWABIIXYCJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N/c1-2-7-16(21-15-10-4-3-5-11-15)13-8-6-9-14(12-13)17(18,19)20/h2-6,8-12,16,21H,1,7H2.
What are the key properties of N-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline?
N-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline has a molecular weight of 291.32 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline is sourced from PubChem (CID 102383013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).