N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline

C15H21FN2O2 — CID 103591733

IUPACN-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
SMILESCc1cc(NC2CCC(C)(C)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H21FN2O2/c1-10-8-13(14(18(19)20)9-12(10)16)17-11-4-6-15(2,3)7-5-11/h8-9,11,17H,4-7H2,1-3H3
InChIKeyDGXWPSKDHNYVIH-UHFFFAOYSA-N
MW280.34 g/mol
LogP4.42
Rot. Bonds3

About N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline

N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline (PubChem CID 103591733) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
PubChem CID103591733
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC NameN-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
SMILESCc1cc(NC2CCC(C)(C)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H21FN2O2/c1-10-8-13(14(18(19)20)9-12(10)16)17-11-4-6-15(2,3)7-5-11/h8-9,11,17H,4-7H2,1-3H3
InChIKeyDGXWPSKDHNYVIH-UHFFFAOYSA-N
XLogP4.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline
CID 103591889
N-(2,2-dimethylcyclopentyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591798
5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
CID 114547961
N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline
CID 104757636
N-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848
N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline
CID 107260322
N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline
CID 80705925
2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555935
N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine
CID 103591898
N-(4-fluoro-5-methyl-2-nitrophenyl)bicyclo[2.2.1]heptan-2-amine
CID 103591737
4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol
CID 65083241

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline?
The IUPAC name of N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline (CID 103591733) is N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline.
What is the SMILES notation for N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline?
The canonical SMILES for N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline is Cc1cc(NC2CCC(C)(C)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline?
The InChIKey is DGXWPSKDHNYVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-10-8-13(14(18(19)20)9-12(10)16)17-11-4-6-15(2,3)7-5-11/h8-9,11,17H,4-7H2,1-3H3.
What are the key properties of N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline?
N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline has a molecular weight of 280.34 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline is sourced from PubChem (CID 103591733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).