3,4-difluoro-N-(4-methylpentyl)aniline

C12H17F2N — CID 83155387

IUPAC3,4-difluoro-N-(4-methylpentyl)aniline
SMILESCC(C)CCCNc1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2N/c1-9(2)4-3-7-15-10-5-6-11(13)12(14)8-10/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyHGWOAAVJGYCBMD-UHFFFAOYSA-N
MW213.27 g/mol
LogP3.81
Rot. Bonds5

About 3,4-difluoro-N-(4-methylpentyl)aniline

3,4-difluoro-N-(4-methylpentyl)aniline (PubChem CID 83155387) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is 3,4-difluoro-N-(4-methylpentyl)aniline.

Molecular Properties

Compound Name3,4-difluoro-N-(4-methylpentyl)aniline
PubChem CID83155387
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name3,4-difluoro-N-(4-methylpentyl)aniline
SMILESCC(C)CCCNc1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2N/c1-9(2)4-3-7-15-10-5-6-11(13)12(14)8-10/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyHGWOAAVJGYCBMD-UHFFFAOYSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 53.81
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

2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine
CID 63004629
N'-(3,4-difluorophenyl)butane-1,4-diamine
CID 83953114
1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60898960
4-bromo-3-methyl-N-(4-methylpentyl)aniline
CID 83155859
3-bromo-4-chloro-N-(4-methylpentyl)aniline
CID 83155422
5-bromo-2-fluoro-N-(4-methylpentyl)aniline
CID 83157091
4-N,4-N-dimethyl-1-N-(4-methylpentyl)benzene-1,4-diamine
CID 83155630
4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline
CID 83155392
N-(4-methylpentyl)-1-benzothiophen-5-amine
CID 83156262
3,4-difluoro-N-(2-methoxyethyl)aniline
CID 28579883
N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine
CID 107444543
2-amino-5-(4-methylpentylamino)benzonitrile
CID 115499455

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-(4-methylpentyl)aniline?
The IUPAC name of 3,4-difluoro-N-(4-methylpentyl)aniline (CID 83155387) is 3,4-difluoro-N-(4-methylpentyl)aniline.
What is the SMILES notation for 3,4-difluoro-N-(4-methylpentyl)aniline?
The canonical SMILES for 3,4-difluoro-N-(4-methylpentyl)aniline is CC(C)CCCNc1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-(4-methylpentyl)aniline?
The InChIKey is HGWOAAVJGYCBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c1-9(2)4-3-7-15-10-5-6-11(13)12(14)8-10/h5-6,8-9,15H,3-4,7H2,1-2H3.
What are the key properties of 3,4-difluoro-N-(4-methylpentyl)aniline?
3,4-difluoro-N-(4-methylpentyl)aniline has a molecular weight of 213.27 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-(4-methylpentyl)aniline is sourced from PubChem (CID 83155387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).