2-chloro-4-fluoro-N-(3-methyl-1-phenylbutyl)aniline

C17H19ClFN — CID 43150480

IUPAC2-chloro-4-fluoro-N-(3-methyl-1-phenylbutyl)aniline
SMILESCC(C)CC(Nc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C17H19ClFN/c1-12(2)10-17(13-6-4-3-5-7-13)20-16-9-8-14(19)11-15(16)18/h3-9,11-12,17,20H,10H2,1-2H3
InChIKeyXGVYBFMBFOJOEC-UHFFFAOYSA-N
MW291.80 g/mol
LogP5.68
Rot. Bonds5

About 2-chloro-4-fluoro-N-(3-methyl-1-phenylbutyl)aniline

2-chloro-4-fluoro-N-(3-methyl-1-phenylbutyl)aniline (PubChem CID 43150480) has the molecular formula C17H19ClFN and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-(3-methyl-1-phenylbutyl)aniline.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-(3-methyl-1-phenylbutyl)aniline
PubChem CID43150480
Molecular FormulaC17H19ClFN
Molecular Weight291.80 g/mol
Exact Mass291.12
IUPAC Name2-chloro-4-fluoro-N-(3-methyl-1-phenylbutyl)aniline
SMILESCC(C)CC(Nc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C17H19ClFN/c1-12(2)10-17(13-6-4-3-5-7-13)20-16-9-8-14(19)11-15(16)18/h3-9,11-12,17,20H,10H2,1-2H3
InChIKeyXGVYBFMBFOJOEC-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.80
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-(3-methyl-1-phenylbutyl)aniline?
The IUPAC name of 2-chloro-4-fluoro-N-(3-methyl-1-phenylbutyl)aniline (CID 43150480) is 2-chloro-4-fluoro-N-(3-methyl-1-phenylbutyl)aniline.
What is the SMILES notation for 2-chloro-4-fluoro-N-(3-methyl-1-phenylbutyl)aniline?
The canonical SMILES for 2-chloro-4-fluoro-N-(3-methyl-1-phenylbutyl)aniline is CC(C)CC(Nc1ccc(F)cc1Cl)c1ccccc1.
What is the InChIKey of 2-chloro-4-fluoro-N-(3-methyl-1-phenylbutyl)aniline?
The InChIKey is XGVYBFMBFOJOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN/c1-12(2)10-17(13-6-4-3-5-7-13)20-16-9-8-14(19)11-15(16)18/h3-9,11-12,17,20H,10H2,1-2H3.
What are the key properties of 2-chloro-4-fluoro-N-(3-methyl-1-phenylbutyl)aniline?
2-chloro-4-fluoro-N-(3-methyl-1-phenylbutyl)aniline has a molecular weight of 291.80 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-(3-methyl-1-phenylbutyl)aniline is sourced from PubChem (CID 43150480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).