N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline

C15H19F3N2O3S — CID 133337994

IUPACN-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESCCS(=O)C1CCCC(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19F3N2O3S/c1-2-24(23)12-5-3-4-11(9-12)19-13-7-6-10(15(16,17)18)8-14(13)20(21)22/h6-8,11-12,19H,2-5,9H2,1H3
InChIKeyAFCIQQMBRBCPBG-UHFFFAOYSA-N
MW364.39 g/mol
LogP4.11
Rot. Bonds5

About N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline

N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 133337994) has the molecular formula C15H19F3N2O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline
PubChem CID133337994
Molecular FormulaC15H19F3N2O3S
Molecular Weight364.39 g/mol
Exact Mass364.11
IUPAC NameN-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESCCS(=O)C1CCCC(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19F3N2O3S/c1-2-24(23)12-5-3-4-11(9-12)19-13-7-6-10(15(16,17)18)8-14(13)20(21)22/h6-8,11-12,19H,2-5,9H2,1H3
InChIKeyAFCIQQMBRBCPBG-UHFFFAOYSA-N
XLogP4.11
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 54.11
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

[4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133338068
N-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine
CID 133338025
N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 133338058
2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 22100123
N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine
CID 129471050
4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline
CID 60780992
N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine
CID 7342345
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 64749237
N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
CID 4540398
N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 60640770
1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone
CID 25329506

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline (CID 133337994) is N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline is CCS(=O)C1CCCC(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is AFCIQQMBRBCPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3S/c1-2-24(23)12-5-3-4-11(9-12)19-13-7-6-10(15(16,17)18)8-14(13)20(21)22/h6-8,11-12,19H,2-5,9H2,1H3.
What are the key properties of N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline?
N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 364.39 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 133337994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).