4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline

C15H20ClFN2O2 — CID 66079352

IUPAC4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline
SMILESCC1CCCC(CCNc2cc(F)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20ClFN2O2/c1-10-3-2-4-11(7-10)5-6-18-14-9-13(17)12(16)8-15(14)19(20)21/h8-11,18H,2-7H2,1H3
InChIKeyDPIYXQZDEKWZJH-UHFFFAOYSA-N
MW314.79 g/mol
LogP5.02
Rot. Bonds5

About 4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline

4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline (PubChem CID 66079352) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline
PubChem CID66079352
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline
SMILESCC1CCCC(CCNc2cc(F)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20ClFN2O2/c1-10-3-2-4-11(7-10)5-6-18-14-9-13(17)12(16)8-15(14)19(20)21/h8-11,18H,2-7H2,1H3
InChIKeyDPIYXQZDEKWZJH-UHFFFAOYSA-N
XLogP5.02
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.79
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline
CID 107413976
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 66079566
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66078193
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 66077199
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116
2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide
CID 106337969
3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80835933
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine
CID 114089224
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline
CID 114248238

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline?
The IUPAC name of 4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline (CID 66079352) is 4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline is CC1CCCC(CCNc2cc(F)c(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline?
The InChIKey is DPIYXQZDEKWZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-10-3-2-4-11(7-10)5-6-18-14-9-13(17)12(16)8-15(14)19(20)21/h8-11,18H,2-7H2,1H3.
What are the key properties of 4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline?
4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline has a molecular weight of 314.79 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 66079352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).