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

C12H15ClFN3O2 — CID 66079309

IUPAC4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15ClFN3O2/c13-9-5-12(17(18)19)11(6-10(9)14)16-8-3-1-7(15)2-4-8/h5-8,16H,1-4,15H2
InChIKeyZPLPGCBGYPJTLQ-UHFFFAOYSA-N
MW287.72 g/mol
LogP3.07
Rot. Bonds3

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

4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine (PubChem CID 66079309) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is 4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
PubChem CID66079309
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC Name4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15ClFN3O2/c13-9-5-12(17(18)19)11(6-10(9)14)16-8-3-1-7(15)2-4-8/h5-8,16H,1-4,15H2
InChIKeyZPLPGCBGYPJTLQ-UHFFFAOYSA-N
XLogP3.07
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 53.07
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-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 66078530
3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 66076782
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine
CID 66077000
N-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol
CID 162118777
3-(4-chloro-5-fluoro-2-nitrophenoxy)cyclobutan-1-amine
CID 66077267
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
4-N-(2,4-dimethyl-5-nitrophenyl)cyclohexane-1,4-diamine
CID 104757646
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine
CID 115309612
4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline
CID 107413976
trans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol
CID 67635057

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine (CID 66079309) is 4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine is NC1CCC(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine?
The InChIKey is ZPLPGCBGYPJTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c13-9-5-12(17(18)19)11(6-10(9)14)16-8-3-1-7(15)2-4-8/h5-8,16H,1-4,15H2.
What are the key properties of 4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine?
4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine has a molecular weight of 287.72 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 66079309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).