4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine

C13H17BrFN3O2 — CID 79111160

IUPAC4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2cc(F)c(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17BrFN3O2/c1-16-8-2-4-9(5-3-8)17-12-7-11(15)10(14)6-13(12)18(19)20/h6-9,16-17H,2-5H2,1H3
InChIKeyRTOVUSCTCWKBGN-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.44
Rot. Bonds4

About 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine

4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine (PubChem CID 79111160) has the molecular formula C13H17BrFN3O2 and a molecular weight of 346.20 g/mol. Its IUPAC name is 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
PubChem CID79111160
Molecular FormulaC13H17BrFN3O2
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC Name4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2cc(F)c(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17BrFN3O2/c1-16-8-2-4-9(5-3-8)17-12-7-11(15)10(14)6-13(12)18(19)20/h6-9,16-17H,2-5H2,1H3
InChIKeyRTOVUSCTCWKBGN-UHFFFAOYSA-N
XLogP3.44
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.44
H-Bond Donors ≤ 52
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-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine
CID 66109875
N-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
CID 114547961
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 116739474
2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol
CID 162118777
1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
CID 66112453
5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline
CID 116737260
5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
CID 116737141
5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 116736905
3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione
CID 66112047

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine (CID 79111160) is 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine is CNC1CCC(Nc2cc(F)c(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is RTOVUSCTCWKBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O2/c1-16-8-2-4-9(5-3-8)17-12-7-11(15)10(14)6-13(12)18(19)20/h6-9,16-17H,2-5H2,1H3.
What are the key properties of 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine?
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 346.20 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 79111160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).