5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline

C15H20BrFN2O2 — CID 116737111

IUPAC5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline
SMILESCCC(Nc1cc(Br)c(F)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C15H20BrFN2O2/c1-2-13(10-6-4-3-5-7-10)18-14-8-11(16)12(17)9-15(14)19(20)21/h8-10,13,18H,2-7H2,1H3
InChIKeyIQROULYEEGETAX-UHFFFAOYSA-N
MW359.24 g/mol
LogP5.27
Rot. Bonds5

About 5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline

5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline (PubChem CID 116737111) has the molecular formula C15H20BrFN2O2 and a molecular weight of 359.24 g/mol. Its IUPAC name is 5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline
PubChem CID116737111
Molecular FormulaC15H20BrFN2O2
Molecular Weight359.24 g/mol
Exact Mass358.07
IUPAC Name5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline
SMILESCCC(Nc1cc(Br)c(F)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C15H20BrFN2O2/c1-2-13(10-6-4-3-5-7-10)18-14-8-11(16)12(17)9-15(14)19(20)21/h8-10,13,18H,2-7H2,1H3
InChIKeyIQROULYEEGETAX-UHFFFAOYSA-N
XLogP5.27
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.24
LogP ≤ 55.27
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

1-cyclohexyl-N-(4-fluoro-5-methyl-2-nitrophenyl)ethane-1,2-diamine
CID 103594245
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine
CID 115309612
5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 116737369
3-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 116737340
3-bromo-N-(1-cyclopropylpropyl)-4-nitroaniline
CID 82864937
5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 116736905
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
5-bromo-N-but-3-en-2-yl-4-fluoro-2-nitroaniline
CID 116737336
2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide
CID 116737298
5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
CID 116737141

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline?
The IUPAC name of 5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline (CID 116737111) is 5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline?
The canonical SMILES for 5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline is CCC(Nc1cc(Br)c(F)cc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of 5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline?
The InChIKey is IQROULYEEGETAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O2/c1-2-13(10-6-4-3-5-7-10)18-14-8-11(16)12(17)9-15(14)19(20)21/h8-10,13,18H,2-7H2,1H3.
What are the key properties of 5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline?
5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline has a molecular weight of 359.24 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline is sourced from PubChem (CID 116737111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).