2,4-difluoro-N-heptan-2-ylaniline

C13H19F2N — CID 43095629

IUPAC2,4-difluoro-N-heptan-2-ylaniline
SMILESCCCCCC(C)Nc1ccc(F)cc1F
InChIInChI=1S/C13H19F2N/c1-3-4-5-6-10(2)16-13-8-7-11(14)9-12(13)15/h7-10,16H,3-6H2,1-2H3
InChIKeyJIQYKHDLJUGNAJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP4.35
Rot. Bonds6

About 2,4-difluoro-N-heptan-2-ylaniline

2,4-difluoro-N-heptan-2-ylaniline (PubChem CID 43095629) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is 2,4-difluoro-N-heptan-2-ylaniline.

Molecular Properties

Compound Name2,4-difluoro-N-heptan-2-ylaniline
PubChem CID43095629
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2,4-difluoro-N-heptan-2-ylaniline
SMILESCCCCCC(C)Nc1ccc(F)cc1F
InChIInChI=1S/C13H19F2N/c1-3-4-5-6-10(2)16-13-8-7-11(14)9-12(13)15/h7-10,16H,3-6H2,1-2H3
InChIKeyJIQYKHDLJUGNAJ-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 54.35
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

2,5-difluoro-N-nonan-2-ylaniline
CID 43129763
2-fluoro-4-methyl-N-octan-2-ylaniline
CID 43130115
2-bromo-4-fluoro-N-heptan-2-ylaniline
CID 43119311
4-bromo-2-fluoro-N-nonan-2-ylaniline
CID 63419505
2-bromo-5-fluoro-N-octan-2-ylaniline
CID 107632967
1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea
CID 19650931
methyl 5-fluoro-2-(heptan-2-ylamino)benzoate
CID 43735422
5-chloro-2-fluoro-N-nonan-2-ylaniline
CID 43381901
5-bromo-2-fluoro-N-heptan-2-ylaniline
CID 43555241
2,4-dichloro-N-nonan-2-ylaniline
CID 55199008
3,5-difluoro-2-nitro-N-octan-2-ylaniline
CID 115507826
4-fluoro-2-iodo-N-pentan-2-ylaniline
CID 79769228

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-heptan-2-ylaniline?
The IUPAC name of 2,4-difluoro-N-heptan-2-ylaniline (CID 43095629) is 2,4-difluoro-N-heptan-2-ylaniline.
What is the SMILES notation for 2,4-difluoro-N-heptan-2-ylaniline?
The canonical SMILES for 2,4-difluoro-N-heptan-2-ylaniline is CCCCCC(C)Nc1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-heptan-2-ylaniline?
The InChIKey is JIQYKHDLJUGNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N/c1-3-4-5-6-10(2)16-13-8-7-11(14)9-12(13)15/h7-10,16H,3-6H2,1-2H3.
What are the key properties of 2,4-difluoro-N-heptan-2-ylaniline?
2,4-difluoro-N-heptan-2-ylaniline has a molecular weight of 227.30 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-heptan-2-ylaniline is sourced from PubChem (CID 43095629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).