5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline

C14H18BrFN2O2 — CID 116737260

IUPAC5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline
SMILESCC1(C)CCCC(Nc2cc(Br)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18BrFN2O2/c1-14(2)5-3-4-9(8-14)17-12-6-10(15)11(16)7-13(12)18(19)20/h6-7,9,17H,3-5,8H2,1-2H3
InChIKeyGAFMQXWASJAOAX-UHFFFAOYSA-N
MW345.21 g/mol
LogP4.88
Rot. Bonds3

About 5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline

5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline (PubChem CID 116737260) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is 5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline
PubChem CID116737260
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline
SMILESCC1(C)CCCC(Nc2cc(Br)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18BrFN2O2/c1-14(2)5-3-4-9(8-14)17-12-6-10(15)11(16)7-13(12)18(19)20/h6-7,9,17H,3-5,8H2,1-2H3
InChIKeyGAFMQXWASJAOAX-UHFFFAOYSA-N
XLogP4.88
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 54.88
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

5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
CID 114547961
4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline
CID 107609541
N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline
CID 115508041
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
N-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848
N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline
CID 80705925
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
CID 116737141
N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 116739474
5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 116736905
N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591733
N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083383

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline?
The IUPAC name of 5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline (CID 116737260) is 5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline?
The canonical SMILES for 5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline is CC1(C)CCCC(Nc2cc(Br)c(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline?
The InChIKey is GAFMQXWASJAOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c1-14(2)5-3-4-9(8-14)17-12-6-10(15)11(16)7-13(12)18(19)20/h6-7,9,17H,3-5,8H2,1-2H3.
What are the key properties of 5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline?
5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline has a molecular weight of 345.21 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline is sourced from PubChem (CID 116737260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).