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

C14H19ClFN3O2 — CID 115309612

IUPACN-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine
SMILESNCC(Nc1cc(F)c(Cl)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C14H19ClFN3O2/c15-10-6-14(19(20)21)12(7-11(10)16)18-13(8-17)9-4-2-1-3-5-9/h6-7,9,13,18H,1-5,8,17H2
InChIKeyLIOOEJHNUNIJDM-UHFFFAOYSA-N
MW315.78 g/mol
LogP3.71
Rot. Bonds5

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

N-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine (PubChem CID 115309612) has the molecular formula C14H19ClFN3O2 and a molecular weight of 315.78 g/mol. Its IUPAC name is N-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine
PubChem CID115309612
Molecular FormulaC14H19ClFN3O2
Molecular Weight315.78 g/mol
Exact Mass315.11
IUPAC NameN-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine
SMILESNCC(Nc1cc(F)c(Cl)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C14H19ClFN3O2/c15-10-6-14(19(20)21)12(7-11(10)16)18-13(8-17)9-4-2-1-3-5-9/h6-7,9,13,18H,1-5,8,17H2
InChIKeyLIOOEJHNUNIJDM-UHFFFAOYSA-N
XLogP3.71
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 53.71
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

1-cyclohexyl-N-(4-fluoro-5-methyl-2-nitrophenyl)ethane-1,2-diamine
CID 103594245
N-(5-chloro-2-nitrophenyl)-1-cyclopropylethane-1,2-diamine
CID 113316435
1-cyclopentyl-N-(2-nitrophenyl)ethane-1,2-diamine
CID 106738241
1-cyclopentyl-N-(2,3-difluoro-6-nitrophenyl)ethane-1,2-diamine
CID 106738349
1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine
CID 106749961
5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline
CID 116737111
4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
CID 66079309
1-cyclopentyl-N-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 106738229
1-cyclopentyl-N-(4-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 106738167
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116
1-cyclohexyl-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115309440
2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile
CID 106738095

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine?
The IUPAC name of N-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine (CID 115309612) is N-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine.
What is the SMILES notation for N-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine?
The canonical SMILES for N-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine is NCC(Nc1cc(F)c(Cl)cc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of N-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine?
The InChIKey is LIOOEJHNUNIJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3O2/c15-10-6-14(19(20)21)12(7-11(10)16)18-13(8-17)9-4-2-1-3-5-9/h6-7,9,13,18H,1-5,8,17H2.
What are the key properties of N-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine?
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine has a molecular weight of 315.78 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine is sourced from PubChem (CID 115309612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).