2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline

C17H18F3N — CID 63419545

IUPAC2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
SMILESCc1cccc(CCC(C)Nc2ccc(F)c(F)c2F)c1
InChIInChI=1S/C17H18F3N/c1-11-4-3-5-13(10-11)7-6-12(2)21-15-9-8-14(18)16(19)17(15)20/h3-5,8-10,12,21H,6-7H2,1-2H3
InChIKeyRKWSUZYSHKWQHW-UHFFFAOYSA-N
MW293.33 g/mol
LogP4.85
Rot. Bonds5

About 2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline

2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline (PubChem CID 63419545) has the molecular formula C17H18F3N and a molecular weight of 293.33 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
PubChem CID63419545
Molecular FormulaC17H18F3N
Molecular Weight293.33 g/mol
Exact Mass293.14
IUPAC Name2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
SMILESCc1cccc(CCC(C)Nc2ccc(F)c(F)c2F)c1
InChIInChI=1S/C17H18F3N/c1-11-4-3-5-13(10-11)7-6-12(2)21-15-9-8-14(18)16(19)17(15)20/h3-5,8-10,12,21H,6-7H2,1-2H3
InChIKeyRKWSUZYSHKWQHW-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 54.85
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

4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 79769079
2-methoxy-4-methyl-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63450923
4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 65467957
2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63421833
N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine
CID 63455010
2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 83073633
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile
CID 107797503
(2R)-2-[4-(3-methylphenyl)butan-2-ylamino]propan-1-ol
CID 114987003
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
4-chloro-2-methyl-N-(4-phenylbutan-2-yl)aniline
CID 43104795
2,5-difluoro-4-methyl-N-(4-phenylbutan-2-yl)aniline
CID 103585001

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline?
The IUPAC name of 2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline (CID 63419545) is 2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline.
What is the SMILES notation for 2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline?
The canonical SMILES for 2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline is Cc1cccc(CCC(C)Nc2ccc(F)c(F)c2F)c1.
What is the InChIKey of 2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline?
The InChIKey is RKWSUZYSHKWQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N/c1-11-4-3-5-13(10-11)7-6-12(2)21-15-9-8-14(18)16(19)17(15)20/h3-5,8-10,12,21H,6-7H2,1-2H3.
What are the key properties of 2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline?
2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline has a molecular weight of 293.33 g/mol, XLogP of 4.85, 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-[4-(3-methylphenyl)butan-2-yl]aniline is sourced from PubChem (CID 63419545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).