2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline

C13H18FN — CID 125449309

IUPAC2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline
SMILESC[C@H]1CCC[C@H](c2cccc(F)c2N)C1
InChIInChI=1S/C13H18FN/c1-9-4-2-5-10(8-9)11-6-3-7-12(14)13(11)15/h3,6-7,9-10H,2,4-5,8,15H2,1H3/t9-,10-/m0/s1
InChIKeyDOBVHEPKTBAOKC-UWVGGRQHSA-N
MW207.29 g/mol
LogP3.70
Rot. Bonds1

About 2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline

2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline (PubChem CID 125449309) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is 2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline.

Molecular Properties

Compound Name2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline
PubChem CID125449309
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline
SMILESC[C@H]1CCC[C@H](c2cccc(F)c2N)C1
InChIInChI=1S/C13H18FN/c1-9-4-2-5-10(8-9)11-6-3-7-12(14)13(11)15/h3,6-7,9-10H,2,4-5,8,15H2,1H3/t9-,10-/m0/s1
InChIKeyDOBVHEPKTBAOKC-UWVGGRQHSA-N
XLogP3.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline?
The IUPAC name of 2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline (CID 125449309) is 2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline.
What is the SMILES notation for 2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline?
The canonical SMILES for 2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline is C[C@H]1CCC[C@H](c2cccc(F)c2N)C1.
What is the InChIKey of 2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline?
The InChIKey is DOBVHEPKTBAOKC-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18FN/c1-9-4-2-5-10(8-9)11-6-3-7-12(14)13(11)15/h3,6-7,9-10H,2,4-5,8,15H2,1H3/t9-,10-/m0/s1.
What are the key properties of 2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline?
2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline has a molecular weight of 207.29 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline is sourced from PubChem (CID 125449309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).