4-phenyl-N-(4,4,4-trifluorobutyl)aniline

C16H16F3N — CID 115513665

IUPAC4-phenyl-N-(4,4,4-trifluorobutyl)aniline
SMILESFC(F)(F)CCCNc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H16F3N/c17-16(18,19)11-4-12-20-15-9-7-14(8-10-15)13-5-2-1-3-6-13/h1-3,5-10,20H,4,11-12H2
InChIKeyKIRFLNMYMUYLGB-UHFFFAOYSA-N
MW279.31 g/mol
LogP5.11
Rot. Bonds5

About 4-phenyl-N-(4,4,4-trifluorobutyl)aniline

4-phenyl-N-(4,4,4-trifluorobutyl)aniline (PubChem CID 115513665) has the molecular formula C16H16F3N and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-phenyl-N-(4,4,4-trifluorobutyl)aniline.

Molecular Properties

Compound Name4-phenyl-N-(4,4,4-trifluorobutyl)aniline
PubChem CID115513665
Molecular FormulaC16H16F3N
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC Name4-phenyl-N-(4,4,4-trifluorobutyl)aniline
SMILESFC(F)(F)CCCNc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H16F3N/c17-16(18,19)11-4-12-20-15-9-7-14(8-10-15)13-5-2-1-3-6-13/h1-3,5-10,20H,4,11-12H2
InChIKeyKIRFLNMYMUYLGB-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.31
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-N'-(4-phenylphenyl)propane-1,3-diamine
CID 15319690
N'-(4-phenylphenyl)ethane-1,2-diamine
CID 15319687
2-chloro-N-(4,4,4-trifluorobutyl)aniline
CID 115513479
4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
CID 115513702
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040829
(2R)-5,5,5-trifluoro-2-N-(4-phenylphenyl)pentane-1,2-diamine
CID 151152805
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-phenylaniline
CID 115942525
N-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyridin-3-amine
CID 177044147
N,N'-diphenylpropane-1,3-diamine;hydrochloride
CID 68721632
3-bromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513477

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-(4,4,4-trifluorobutyl)aniline?
The IUPAC name of 4-phenyl-N-(4,4,4-trifluorobutyl)aniline (CID 115513665) is 4-phenyl-N-(4,4,4-trifluorobutyl)aniline.
What is the SMILES notation for 4-phenyl-N-(4,4,4-trifluorobutyl)aniline?
The canonical SMILES for 4-phenyl-N-(4,4,4-trifluorobutyl)aniline is FC(F)(F)CCCNc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-N-(4,4,4-trifluorobutyl)aniline?
The InChIKey is KIRFLNMYMUYLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N/c17-16(18,19)11-4-12-20-15-9-7-14(8-10-15)13-5-2-1-3-6-13/h1-3,5-10,20H,4,11-12H2.
What are the key properties of 4-phenyl-N-(4,4,4-trifluorobutyl)aniline?
4-phenyl-N-(4,4,4-trifluorobutyl)aniline has a molecular weight of 279.31 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-(4,4,4-trifluorobutyl)aniline is sourced from PubChem (CID 115513665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).