3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline

C13H17ClFN — CID 90936295

IUPAC3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline
SMILESCC1CCC(c2ccc(N)c(F)c2Cl)CC1
InChIInChI=1S/C13H17ClFN/c1-8-2-4-9(5-3-8)10-6-7-11(16)13(15)12(10)14/h6-9H,2-5,16H2,1H3
InChIKeyDYCLDYFLWWBAOI-UHFFFAOYSA-N
MW241.74 g/mol
LogP4.36
Rot. Bonds1

About 3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline

3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline (PubChem CID 90936295) has the molecular formula C13H17ClFN and a molecular weight of 241.74 g/mol. Its IUPAC name is 3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline
PubChem CID90936295
Molecular FormulaC13H17ClFN
Molecular Weight241.74 g/mol
Exact Mass241.10
IUPAC Name3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline
SMILESCC1CCC(c2ccc(N)c(F)c2Cl)CC1
InChIInChI=1S/C13H17ClFN/c1-8-2-4-9(5-3-8)10-6-7-11(16)13(15)12(10)14/h6-9H,2-5,16H2,1H3
InChIKeyDYCLDYFLWWBAOI-UHFFFAOYSA-N
XLogP4.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-fluoro-1-(4-methylcyclohexyl)-4-phenylbenzene;rubidium(1+)
CID 58058767
4-cyclopropyl-3-fluorobenzene-1,2-diamine
CID 174232109
3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);molecular hydrogen
CID 158037623
2,3-diamino-4-(4-methylcyclohexyl)phenol
CID 158163153
4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]cyclohexan-1-one
CID 143909524
[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl] hypochlorite
CID 143863856
1-cyclohexyl-4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]-2,3-difluorobenzene
CID 123193777
1-ethenyl-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 90893098
2,3-difluoro-1-methoxy-4-(4-methylcyclohexyl)benzene;ethane
CID 142351768
3-fluoro-1,2-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 71046263
2-fluoro-4-methyl-1-(4-methylcyclohexyl)benzene
CID 126578544
3-methyl-2-(4-methylcyclohexyl)aniline
CID 125449490

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline?
The IUPAC name of 3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline (CID 90936295) is 3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline.
What is the SMILES notation for 3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline?
The canonical SMILES for 3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline is CC1CCC(c2ccc(N)c(F)c2Cl)CC1.
What is the InChIKey of 3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline?
The InChIKey is DYCLDYFLWWBAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN/c1-8-2-4-9(5-3-8)10-6-7-11(16)13(15)12(10)14/h6-9H,2-5,16H2,1H3.
What are the key properties of 3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline?
3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline has a molecular weight of 241.74 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-4-(4-methylcyclohexyl)aniline is sourced from PubChem (CID 90936295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).