[4-[4-[3-chloro-2-fluoro-4-(methylideneamino)phenyl]cyclohexyl]cyclohexyl]methanimine

C20H26ClFN2 — CID 90737828

IUPAC[4-[4-[3-chloro-2-fluoro-4-(methylideneamino)phenyl]cyclohexyl]cyclohexyl]methanimine
SMILES[H]/N=C/C1CCC(C2CCC(c3ccc(N=C)c(Cl)c3F)CC2)CC1
InChIInChI=1S/C20H26ClFN2/c1-24-18-11-10-17(20(22)19(18)21)16-8-6-15(7-9-16)14-4-2-13(12-23)3-5-14/h10-16,23H,1-9H2/b23-12+
InChIKeyASSQYZXMEUYHLQ-FSJBWODESA-N
MW348.89 g/mol
LogP6.54
Rot. Bonds4

About [4-[4-[3-chloro-2-fluoro-4-(methylideneamino)phenyl]cyclohexyl]cyclohexyl]methanimine

[4-[4-[3-chloro-2-fluoro-4-(methylideneamino)phenyl]cyclohexyl]cyclohexyl]methanimine (PubChem CID 90737828) has the molecular formula C20H26ClFN2 and a molecular weight of 348.89 g/mol. Its IUPAC name is [4-[4-[3-chloro-2-fluoro-4-(methylideneamino)phenyl]cyclohexyl]cyclohexyl]methanimine.

Molecular Properties

Compound Name[4-[4-[3-chloro-2-fluoro-4-(methylideneamino)phenyl]cyclohexyl]cyclohexyl]methanimine
PubChem CID90737828
Molecular FormulaC20H26ClFN2
Molecular Weight348.89 g/mol
Exact Mass348.18
IUPAC Name[4-[4-[3-chloro-2-fluoro-4-(methylideneamino)phenyl]cyclohexyl]cyclohexyl]methanimine
SMILES[H]/N=C/C1CCC(C2CCC(c3ccc(N=C)c(Cl)c3F)CC2)CC1
InChIInChI=1S/C20H26ClFN2/c1-24-18-11-10-17(20(22)19(18)21)16-8-6-15(7-9-16)14-4-2-13(12-23)3-5-14/h10-16,23H,1-9H2/b23-12+
InChIKeyASSQYZXMEUYHLQ-FSJBWODESA-N
XLogP6.54
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.89
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-chloro-2-fluoro-4-(methylideneamino)phenyl]cyclohexyl]cyclohexyl]methanimine?
The IUPAC name of [4-[4-[3-chloro-2-fluoro-4-(methylideneamino)phenyl]cyclohexyl]cyclohexyl]methanimine (CID 90737828) is [4-[4-[3-chloro-2-fluoro-4-(methylideneamino)phenyl]cyclohexyl]cyclohexyl]methanimine.
What is the SMILES notation for [4-[4-[3-chloro-2-fluoro-4-(methylideneamino)phenyl]cyclohexyl]cyclohexyl]methanimine?
The canonical SMILES for [4-[4-[3-chloro-2-fluoro-4-(methylideneamino)phenyl]cyclohexyl]cyclohexyl]methanimine is [H]/N=C/C1CCC(C2CCC(c3ccc(N=C)c(Cl)c3F)CC2)CC1.
What is the InChIKey of [4-[4-[3-chloro-2-fluoro-4-(methylideneamino)phenyl]cyclohexyl]cyclohexyl]methanimine?
The InChIKey is ASSQYZXMEUYHLQ-FSJBWODESA-N. The full InChI is InChI=1S/C20H26ClFN2/c1-24-18-11-10-17(20(22)19(18)21)16-8-6-15(7-9-16)14-4-2-13(12-23)3-5-14/h10-16,23H,1-9H2/b23-12+.
What are the key properties of [4-[4-[3-chloro-2-fluoro-4-(methylideneamino)phenyl]cyclohexyl]cyclohexyl]methanimine?
[4-[4-[3-chloro-2-fluoro-4-(methylideneamino)phenyl]cyclohexyl]cyclohexyl]methanimine has a molecular weight of 348.89 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-chloro-2-fluoro-4-(methylideneamino)phenyl]cyclohexyl]cyclohexyl]methanimine is sourced from PubChem (CID 90737828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).