4-[(4-fluoro-5-methyl-2-nitrophenyl)methyl]-1-(4-methoxycyclohexyl)piperidine

C40H58F2N4O6 — CID 161412120

IUPAC4-[(4-fluoro-5-methyl-2-nitrophenyl)methyl]-1-(4-methoxycyclohexyl)piperidine
SMILESCOC1CCC(N2CCC(Cc3cc(C)c(F)cc3[N+](=O)[O-])CC2)CC1.COC1CCC(N2CCC(Cc3cc(C)c(F)cc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/2C20H29FN2O3/c2*1-14-11-16(20(23(24)25)13-19(14)21)12-15-7-9-22(10-8-15)17-3-5-18(26-2)6-4-17/h2*11,13,15,17-18H,3-10,12H2,1-2H3
InChIKeyVVPJCZWQQVCZEJ-UHFFFAOYSA-N
MW728.92 g/mol
LogP8.51
Rot. Bonds10

About 4-[(4-fluoro-5-methyl-2-nitrophenyl)methyl]-1-(4-methoxycyclohexyl)piperidine

4-[(4-fluoro-5-methyl-2-nitrophenyl)methyl]-1-(4-methoxycyclohexyl)piperidine (PubChem CID 161412120) has the molecular formula C40H58F2N4O6 and a molecular weight of 728.92 g/mol. Its IUPAC name is 4-[(4-fluoro-5-methyl-2-nitrophenyl)methyl]-1-(4-methoxycyclohexyl)piperidine.

Molecular Properties

Compound Name4-[(4-fluoro-5-methyl-2-nitrophenyl)methyl]-1-(4-methoxycyclohexyl)piperidine
PubChem CID161412120
Molecular FormulaC40H58F2N4O6
Molecular Weight728.92 g/mol
Exact Mass728.43
IUPAC Name4-[(4-fluoro-5-methyl-2-nitrophenyl)methyl]-1-(4-methoxycyclohexyl)piperidine
SMILESCOC1CCC(N2CCC(Cc3cc(C)c(F)cc3[N+](=O)[O-])CC2)CC1.COC1CCC(N2CCC(Cc3cc(C)c(F)cc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/2C20H29FN2O3/c2*1-14-11-16(20(23(24)25)13-19(14)21)12-15-7-9-22(10-8-15)17-3-5-18(26-2)6-4-17/h2*11,13,15,17-18H,3-10,12H2,1-2H3
InChIKeyVVPJCZWQQVCZEJ-UHFFFAOYSA-N
XLogP8.51
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.92
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-fluoro-5-methyl-2-nitrophenoxy)cyclohexyl]methanol
CID 106825684
[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine
CID 103594139
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine
CID 103594143
N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine
CID 69172996
3-tert-butyl-5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]methyl]pyridine
CID 158930494
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
[1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
CID 116739598
[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 115963575
1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 103591112
methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 103594323
4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 103591567
4-(4-fluoro-5-methyl-2-nitrophenoxy)piperidine
CID 103594346

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-5-methyl-2-nitrophenyl)methyl]-1-(4-methoxycyclohexyl)piperidine?
The IUPAC name of 4-[(4-fluoro-5-methyl-2-nitrophenyl)methyl]-1-(4-methoxycyclohexyl)piperidine (CID 161412120) is 4-[(4-fluoro-5-methyl-2-nitrophenyl)methyl]-1-(4-methoxycyclohexyl)piperidine.
What is the SMILES notation for 4-[(4-fluoro-5-methyl-2-nitrophenyl)methyl]-1-(4-methoxycyclohexyl)piperidine?
The canonical SMILES for 4-[(4-fluoro-5-methyl-2-nitrophenyl)methyl]-1-(4-methoxycyclohexyl)piperidine is COC1CCC(N2CCC(Cc3cc(C)c(F)cc3[N+](=O)[O-])CC2)CC1.COC1CCC(N2CCC(Cc3cc(C)c(F)cc3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of 4-[(4-fluoro-5-methyl-2-nitrophenyl)methyl]-1-(4-methoxycyclohexyl)piperidine?
The InChIKey is VVPJCZWQQVCZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H29FN2O3/c2*1-14-11-16(20(23(24)25)13-19(14)21)12-15-7-9-22(10-8-15)17-3-5-18(26-2)6-4-17/h2*11,13,15,17-18H,3-10,12H2,1-2H3.
What are the key properties of 4-[(4-fluoro-5-methyl-2-nitrophenyl)methyl]-1-(4-methoxycyclohexyl)piperidine?
4-[(4-fluoro-5-methyl-2-nitrophenyl)methyl]-1-(4-methoxycyclohexyl)piperidine has a molecular weight of 728.92 g/mol, XLogP of 8.51, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-5-methyl-2-nitrophenyl)methyl]-1-(4-methoxycyclohexyl)piperidine is sourced from PubChem (CID 161412120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).