N-(3,5-difluoro-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine

C19H27F2N3O3 — CID 58409120

IUPACN-(3,5-difluoro-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine
SMILESCOC1CCC(C)(N2CCC(Nc3cc(F)cc(F)c3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C19H27F2N3O3/c1-19(7-3-15(27-2)4-8-19)23-9-5-14(6-10-23)22-17-12-13(20)11-16(21)18(17)24(25)26/h11-12,14-15,22H,3-10H2,1-2H3
InChIKeyVMVCSRJKXLNWAH-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.10
Rot. Bonds5

About N-(3,5-difluoro-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine

N-(3,5-difluoro-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine (PubChem CID 58409120) has the molecular formula C19H27F2N3O3 and a molecular weight of 383.44 g/mol. Its IUPAC name is N-(3,5-difluoro-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(3,5-difluoro-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine
PubChem CID58409120
Molecular FormulaC19H27F2N3O3
Molecular Weight383.44 g/mol
Exact Mass383.20
IUPAC NameN-(3,5-difluoro-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine
SMILESCOC1CCC(C)(N2CCC(Nc3cc(F)cc(F)c3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C19H27F2N3O3/c1-19(7-3-15(27-2)4-8-19)23-9-5-14(6-10-23)22-17-12-13(20)11-16(21)18(17)24(25)26/h11-12,14-15,22H,3-10H2,1-2H3
InChIKeyVMVCSRJKXLNWAH-UHFFFAOYSA-N
XLogP4.10
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine?
The IUPAC name of N-(3,5-difluoro-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine (CID 58409120) is N-(3,5-difluoro-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine.
What is the SMILES notation for N-(3,5-difluoro-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine?
The canonical SMILES for N-(3,5-difluoro-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine is COC1CCC(C)(N2CCC(Nc3cc(F)cc(F)c3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of N-(3,5-difluoro-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine?
The InChIKey is VMVCSRJKXLNWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O3/c1-19(7-3-15(27-2)4-8-19)23-9-5-14(6-10-23)22-17-12-13(20)11-16(21)18(17)24(25)26/h11-12,14-15,22H,3-10H2,1-2H3.
What are the key properties of N-(3,5-difluoro-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine?
N-(3,5-difluoro-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine has a molecular weight of 383.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine is sourced from PubChem (CID 58409120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).