2-chloro-4,6-difluoro-N-heptan-2-ylaniline

C13H18ClF2N — CID 83081813

IUPAC2-chloro-4,6-difluoro-N-heptan-2-ylaniline
SMILESCCCCCC(C)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C13H18ClF2N/c1-3-4-5-6-9(2)17-13-11(14)7-10(15)8-12(13)16/h7-9,17H,3-6H2,1-2H3
InChIKeyMSAAYNSNVCCPGC-UHFFFAOYSA-N
MW261.74 g/mol
LogP5.00
Rot. Bonds6

About 2-chloro-4,6-difluoro-N-heptan-2-ylaniline

2-chloro-4,6-difluoro-N-heptan-2-ylaniline (PubChem CID 83081813) has the molecular formula C13H18ClF2N and a molecular weight of 261.74 g/mol. Its IUPAC name is 2-chloro-4,6-difluoro-N-heptan-2-ylaniline.

Molecular Properties

Compound Name2-chloro-4,6-difluoro-N-heptan-2-ylaniline
PubChem CID83081813
Molecular FormulaC13H18ClF2N
Molecular Weight261.74 g/mol
Exact Mass261.11
IUPAC Name2-chloro-4,6-difluoro-N-heptan-2-ylaniline
SMILESCCCCCC(C)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C13H18ClF2N/c1-3-4-5-6-9(2)17-13-11(14)7-10(15)8-12(13)16/h7-9,17H,3-6H2,1-2H3
InChIKeyMSAAYNSNVCCPGC-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.74
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-4,6-difluoro-N-heptan-2-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4,6-difluoro-N-nonan-2-ylaniline
CID 83081084
2-chloro-4,6-difluoro-N-(1-methoxypropan-2-yl)aniline
CID 83082122
2,3,5,6-tetrafluoro-N-nonan-2-ylaniline
CID 107643577
2,6-difluoro-N-heptan-2-ylaniline
CID 43123890
2,4-difluoro-N-heptan-2-ylaniline
CID 43095629
3-chloro-4-fluoro-N-octan-2-ylaniline
CID 43130117
2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 83073633
2,6-difluoro-1-N-hexan-2-ylbenzene-1,4-diamine
CID 62196418
2,6-dichloro-N-octan-2-ylaniline
CID 65469716
2,6-difluoro-N-octan-2-ylaniline
CID 11356906
5-chloro-2-fluoro-N-nonan-2-ylaniline
CID 43381901
3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 81285443

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-difluoro-N-heptan-2-ylaniline?
The IUPAC name of 2-chloro-4,6-difluoro-N-heptan-2-ylaniline (CID 83081813) is 2-chloro-4,6-difluoro-N-heptan-2-ylaniline.
What is the SMILES notation for 2-chloro-4,6-difluoro-N-heptan-2-ylaniline?
The canonical SMILES for 2-chloro-4,6-difluoro-N-heptan-2-ylaniline is CCCCCC(C)Nc1c(F)cc(F)cc1Cl.
What is the InChIKey of 2-chloro-4,6-difluoro-N-heptan-2-ylaniline?
The InChIKey is MSAAYNSNVCCPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2N/c1-3-4-5-6-9(2)17-13-11(14)7-10(15)8-12(13)16/h7-9,17H,3-6H2,1-2H3.
What are the key properties of 2-chloro-4,6-difluoro-N-heptan-2-ylaniline?
2-chloro-4,6-difluoro-N-heptan-2-ylaniline has a molecular weight of 261.74 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-difluoro-N-heptan-2-ylaniline is sourced from PubChem (CID 83081813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).