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

C13H18FN3O3 — CID 63597632

IUPAC2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine
SMILESCOc1cc(NC2CCCCC2N)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O3/c1-20-13-7-11(12(17(18)19)6-8(13)14)16-10-5-3-2-4-9(10)15/h6-7,9-10,16H,2-5,15H2,1H3
InChIKeyZTFGVUJPDXNSKV-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.42
Rot. Bonds4

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

2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine (PubChem CID 63597632) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine
PubChem CID63597632
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine
SMILESCOc1cc(NC2CCCCC2N)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O3/c1-20-13-7-11(12(17(18)19)6-8(13)14)16-10-5-3-2-4-9(10)15/h6-7,9-10,16H,2-5,15H2,1H3
InChIKeyZTFGVUJPDXNSKV-UHFFFAOYSA-N
XLogP2.42
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.42
H-Bond Donors ≤ 52
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'}

Analyze 2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine
CID 107260556
1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
CID 66112453
cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine
CID 40507750
N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methylpiperidin-3-amine
CID 107260546
[2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol
CID 106361972
N-[2-(aminomethyl)cyclohexyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103594201
1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 115301540
4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 133374055
4-fluoro-N-(2-methoxycyclopentyl)-5-methyl-2-nitroaniline
CID 103591652
trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine
CID 93454050
5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 116736905
2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 54905535

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine?
The IUPAC name of 2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine (CID 63597632) is 2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine.
What is the SMILES notation for 2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine?
The canonical SMILES for 2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine is COc1cc(NC2CCCCC2N)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine?
The InChIKey is ZTFGVUJPDXNSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-20-13-7-11(12(17(18)19)6-8(13)14)16-10-5-3-2-4-9(10)15/h6-7,9-10,16H,2-5,15H2,1H3.
What are the key properties of 2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine?
2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine has a molecular weight of 283.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 63597632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).