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

C15H21FN2O3 — CID 107260322

IUPACN-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline
SMILESCOc1cc(NC2CCC(C)(C)CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21FN2O3/c1-15(2)6-4-10(5-7-15)17-12-9-14(21-3)13(18(19)20)8-11(12)16/h8-10,17H,4-7H2,1-3H3
InChIKeySESNDAMSWQXBJH-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.12
Rot. Bonds4

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

N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline (PubChem CID 107260322) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline
PubChem CID107260322
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC NameN-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline
SMILESCOc1cc(NC2CCC(C)(C)CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21FN2O3/c1-15(2)6-4-10(5-7-15)17-12-9-14(21-3)13(18(19)20)8-11(12)16/h8-10,17H,4-7H2,1-3H3
InChIKeySESNDAMSWQXBJH-UHFFFAOYSA-N
XLogP4.12
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.12
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

N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591733
2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline
CID 107260383
N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline
CID 80705925
trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine
CID 107260556
N-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848
N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methylpiperidin-3-amine
CID 107260546
5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
CID 114547961
N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline
CID 104757636
2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103867526
2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline
CID 107260361
5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555935
2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline?
The IUPAC name of N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline (CID 107260322) is N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline.
What is the SMILES notation for N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline?
The canonical SMILES for N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline is COc1cc(NC2CCC(C)(C)CC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline?
The InChIKey is SESNDAMSWQXBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-15(2)6-4-10(5-7-15)17-12-9-14(21-3)13(18(19)20)8-11(12)16/h8-10,17H,4-7H2,1-3H3.
What are the key properties of N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline?
N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline has a molecular weight of 296.34 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline is sourced from PubChem (CID 107260322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).