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

C14H20FN3O3 — CID 79112550

IUPAC4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine
SMILESCOc1cc(N(C)C2CCC(N)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H20FN3O3/c1-17(10-5-3-9(16)4-6-10)12-8-14(21-2)11(15)7-13(12)18(19)20/h7-10H,3-6,16H2,1-2H3
InChIKeyAHSBIKSCGNVIBW-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.45
Rot. Bonds4

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

4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine (PubChem CID 79112550) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine
PubChem CID79112550
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine
SMILESCOc1cc(N(C)C2CCC(N)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H20FN3O3/c1-17(10-5-3-9(16)4-6-10)12-8-14(21-2)11(15)7-13(12)18(19)20/h7-10H,3-6,16H2,1-2H3
InChIKeyAHSBIKSCGNVIBW-UHFFFAOYSA-N
XLogP2.45
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-5-fluoro-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine
CID 79121931
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine
CID 107260569
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260460
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79653230
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726
2-(4-fluoro-5-methoxy-2-nitrophenoxy)ethanamine
CID 63598346
3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 63598150
2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine
CID 63597632
1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 115301540

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine (CID 79112550) is 4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine is COc1cc(N(C)C2CCC(N)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine?
The InChIKey is AHSBIKSCGNVIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-17(10-5-3-9(16)4-6-10)12-8-14(21-2)11(15)7-13(12)18(19)20/h7-10H,3-6,16H2,1-2H3.
What are the key properties of 4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine?
4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine has a molecular weight of 297.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 79112550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).