3,5-difluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]benzene-1,2-diamine

C19H29F2N3O — CID 58409123

IUPAC3,5-difluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]benzene-1,2-diamine
SMILESCOC1CCC(C)(N2CCC(Nc3cc(F)cc(F)c3N)CC2)CC1
InChIInChI=1S/C19H29F2N3O/c1-19(7-3-15(25-2)4-8-19)24-9-5-14(6-10-24)23-17-12-13(20)11-16(21)18(17)22/h11-12,14-15,23H,3-10,22H2,1-2H3
InChIKeyHTUOXSJPAYFRKL-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.77
Rot. Bonds4

About 3,5-difluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]benzene-1,2-diamine

3,5-difluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]benzene-1,2-diamine (PubChem CID 58409123) has the molecular formula C19H29F2N3O and a molecular weight of 353.46 g/mol. Its IUPAC name is 3,5-difluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name3,5-difluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]benzene-1,2-diamine
PubChem CID58409123
Molecular FormulaC19H29F2N3O
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name3,5-difluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]benzene-1,2-diamine
SMILESCOC1CCC(C)(N2CCC(Nc3cc(F)cc(F)c3N)CC2)CC1
InChIInChI=1S/C19H29F2N3O/c1-19(7-3-15(25-2)4-8-19)24-9-5-14(6-10-24)23-17-12-13(20)11-16(21)18(17)22/h11-12,14-15,23H,3-10,22H2,1-2H3
InChIKeyHTUOXSJPAYFRKL-UHFFFAOYSA-N
XLogP3.77
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]benzene-1,2-diamine?
The IUPAC name of 3,5-difluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]benzene-1,2-diamine (CID 58409123) is 3,5-difluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]benzene-1,2-diamine.
What is the SMILES notation for 3,5-difluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]benzene-1,2-diamine?
The canonical SMILES for 3,5-difluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]benzene-1,2-diamine is COC1CCC(C)(N2CCC(Nc3cc(F)cc(F)c3N)CC2)CC1.
What is the InChIKey of 3,5-difluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]benzene-1,2-diamine?
The InChIKey is HTUOXSJPAYFRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N3O/c1-19(7-3-15(25-2)4-8-19)24-9-5-14(6-10-24)23-17-12-13(20)11-16(21)18(17)22/h11-12,14-15,23H,3-10,22H2,1-2H3.
What are the key properties of 3,5-difluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]benzene-1,2-diamine?
3,5-difluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]benzene-1,2-diamine has a molecular weight of 353.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]benzene-1,2-diamine is sourced from PubChem (CID 58409123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).