2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline

C17H18F3N — CID 43105914

IUPAC2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline
SMILESCC(C)CC(Nc1ccc(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C17H18F3N/c1-11(2)10-15(12-6-4-3-5-7-12)21-14-9-8-13(18)16(19)17(14)20/h3-9,11,15,21H,10H2,1-2H3
InChIKeyLPSFTJWFFLOEOU-UHFFFAOYSA-N
MW293.33 g/mol
LogP5.30
Rot. Bonds5

About 2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline

2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline (PubChem CID 43105914) has the molecular formula C17H18F3N and a molecular weight of 293.33 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline.

Molecular Properties

Compound Name2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline
PubChem CID43105914
Molecular FormulaC17H18F3N
Molecular Weight293.33 g/mol
Exact Mass293.14
IUPAC Name2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline
SMILESCC(C)CC(Nc1ccc(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C17H18F3N/c1-11(2)10-15(12-6-4-3-5-7-12)21-14-9-8-13(18)16(19)17(14)20/h3-9,11,15,21H,10H2,1-2H3
InChIKeyLPSFTJWFFLOEOU-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.33
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43095350
2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43108541
2-methyl-N-(3-methyl-1-phenylbutyl)aniline
CID 43108740
methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8709925
2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 107598180
2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile
CID 43399649
N-(3-methyl-1-phenylbutyl)-2-propan-2-ylaniline
CID 43111805
2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline
CID 63425749
4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline
CID 43717026
[(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 8645928
2-[(3-methyl-1-phenylbutyl)amino]benzoic acid
CID 43322105
(1R)-1-phenylethanamine;2-(2,3,4-trifluoroanilino)propanoic acid
CID 161490780

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline?
The IUPAC name of 2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline (CID 43105914) is 2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline.
What is the SMILES notation for 2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline?
The canonical SMILES for 2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline is CC(C)CC(Nc1ccc(F)c(F)c1F)c1ccccc1.
What is the InChIKey of 2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline?
The InChIKey is LPSFTJWFFLOEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N/c1-11(2)10-15(12-6-4-3-5-7-12)21-14-9-8-13(18)16(19)17(14)20/h3-9,11,15,21H,10H2,1-2H3.
What are the key properties of 2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline?
2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline has a molecular weight of 293.33 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline is sourced from PubChem (CID 43105914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).