2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline

C13H16F2N2O2S — CID 103828636

IUPAC2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
SMILESCSC1CCCC(Nc2c(F)cc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C13H16F2N2O2S/c1-20-10-4-2-3-8(5-10)16-13-11(14)6-9(17(18)19)7-12(13)15/h6-8,10,16H,2-5H2,1H3
InChIKeyYSBGLUKOXLIWDJ-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.96
Rot. Bonds4

About 2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline

2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline (PubChem CID 103828636) has the molecular formula C13H16F2N2O2S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline.

Molecular Properties

Compound Name2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
PubChem CID103828636
Molecular FormulaC13H16F2N2O2S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
SMILESCSC1CCCC(Nc2c(F)cc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C13H16F2N2O2S/c1-20-10-4-2-3-8(5-10)16-13-11(14)6-9(17(18)19)7-12(13)15/h6-8,10,16H,2-5H2,1H3
InChIKeyYSBGLUKOXLIWDJ-UHFFFAOYSA-N
XLogP3.96
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-N-(3-methylcyclobutyl)-4-nitroaniline
CID 103828704
2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
CID 103703273
N-(3-methylsulfanylcyclohexyl)-2-nitroaniline
CID 113237756
N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline
CID 133402014
N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline
CID 102609234
2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide
CID 124885342
3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine
CID 113237753
N-(2,6-difluoro-4-nitrophenyl)-2-methyloxolan-3-amine
CID 103873049
6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine
CID 103739215
5-(2,6-difluoro-4-nitroanilino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 133406970
N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 95770990
N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline
CID 103828666

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline?
The IUPAC name of 2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline (CID 103828636) is 2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline.
What is the SMILES notation for 2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline?
The canonical SMILES for 2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline is CSC1CCCC(Nc2c(F)cc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of 2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline?
The InChIKey is YSBGLUKOXLIWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2S/c1-20-10-4-2-3-8(5-10)16-13-11(14)6-9(17(18)19)7-12(13)15/h6-8,10,16H,2-5H2,1H3.
What are the key properties of 2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline?
2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline has a molecular weight of 302.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline is sourced from PubChem (CID 103828636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).