4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine

C13H18ClFN2S — CID 114122397

IUPAC4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine
SMILESCSC1CCCCC1Nc1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H18ClFN2S/c1-18-13-5-3-2-4-11(13)17-12-7-9(15)8(14)6-10(12)16/h6-7,11,13,17H,2-5,16H2,1H3
InChIKeyUCJSOFQFHFEQAW-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.15
Rot. Bonds3

About 4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine

4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine (PubChem CID 114122397) has the molecular formula C13H18ClFN2S and a molecular weight of 288.82 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine
PubChem CID114122397
Molecular FormulaC13H18ClFN2S
Molecular Weight288.82 g/mol
Exact Mass288.09
IUPAC Name4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine
SMILESCSC1CCCCC1Nc1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H18ClFN2S/c1-18-13-5-3-2-4-11(13)17-12-7-9(15)8(14)6-10(12)16/h6-7,11,13,17H,2-5,16H2,1H3
InChIKeyUCJSOFQFHFEQAW-UHFFFAOYSA-N
XLogP4.15
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-5-methyl-1-N-(2-methylsulfanylcyclopentyl)benzene-1,2-diamine
CID 114121281
4-chloro-1-N-cyclopentyl-5-fluorobenzene-1,2-diamine
CID 66077964
[2-(2-amino-5-chloro-4-fluoroanilino)cyclohexyl]methanol
CID 106359102
4-chloro-1-N-(3-ethyl-2-methylcyclopentyl)-5-fluorobenzene-1,2-diamine
CID 66077665
2-methyl-3-N-(2-methylsulfanylcyclohexyl)benzene-1,3-diamine
CID 114122381
6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one
CID 136811881
1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine
CID 114121297
4-chloro-5-fluoro-1-N-(2-methyloxan-4-yl)benzene-1,2-diamine
CID 114107283
5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile
CID 103703350
3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one
CID 66076668
4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine
CID 83027020
4-methyl-2-N-(2-methylsulfanylcyclohexyl)pyridine-2,5-diamine
CID 114122386

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine (CID 114122397) is 4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine is CSC1CCCCC1Nc1cc(F)c(Cl)cc1N.
What is the InChIKey of 4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine?
The InChIKey is UCJSOFQFHFEQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2S/c1-18-13-5-3-2-4-11(13)17-12-7-9(15)8(14)6-10(12)16/h6-7,11,13,17H,2-5,16H2,1H3.
What are the key properties of 4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine has a molecular weight of 288.82 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine is sourced from PubChem (CID 114122397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).