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

C13H17BrFN3O2 — CID 79121931

IUPAC4-N-(4-bromo-5-fluoro-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine
SMILESCN(c1cc(F)c(Br)cc1[N+](=O)[O-])C1CCC(N)CC1
InChIInChI=1S/C13H17BrFN3O2/c1-17(9-4-2-8(16)3-5-9)12-7-11(15)10(14)6-13(12)18(19)20/h6-9H,2-5,16H2,1H3
InChIKeyWLGICBXNBCDYLB-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.20
Rot. Bonds3

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

4-N-(4-bromo-5-fluoro-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine (PubChem CID 79121931) 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)-4-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-5-fluoro-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine
PubChem CID79121931
Molecular FormulaC13H17BrFN3O2
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC Name4-N-(4-bromo-5-fluoro-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine
SMILESCN(c1cc(F)c(Br)cc1[N+](=O)[O-])C1CCC(N)CC1
InChIInChI=1S/C13H17BrFN3O2/c1-17(9-4-2-8(16)3-5-9)12-7-11(15)10(14)6-13(12)18(19)20/h6-9H,2-5,16H2,1H3
InChIKeyWLGICBXNBCDYLB-UHFFFAOYSA-N
XLogP3.20
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.20
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

4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine
CID 79112550
4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719439
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66110061
3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 114230712
N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 66101057
[4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol
CID 75362784
2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol
CID 116739642
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726
8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 66111668
4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol
CID 116739667

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine (CID 79121931) is 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine is CN(c1cc(F)c(Br)cc1[N+](=O)[O-])C1CCC(N)CC1.
What is the InChIKey of 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine?
The InChIKey is WLGICBXNBCDYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O2/c1-17(9-4-2-8(16)3-5-9)12-7-11(15)10(14)6-13(12)18(19)20/h6-9H,2-5,16H2,1H3.
What are the key properties of 4-N-(4-bromo-5-fluoro-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine?
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine has a molecular weight of 346.20 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 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)-4-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 79121931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).