N-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine

C22H31F2NO — CID 129253055

IUPACN-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine
SMILESC=NC1CCC(C2CCC(c3ccc(OCC)c(F)c3F)C(C)C2)CC1
InChIInChI=1S/C22H31F2NO/c1-4-26-20-12-11-19(21(23)22(20)24)18-10-7-16(13-14(18)2)15-5-8-17(25-3)9-6-15/h11-12,14-18H,3-10,13H2,1-2H3
InChIKeyKQMBAHAPMBWBKQ-UHFFFAOYSA-N
MW363.49 g/mol
LogP6.14
Rot. Bonds5

About N-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine

N-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine (PubChem CID 129253055) has the molecular formula C22H31F2NO and a molecular weight of 363.49 g/mol. Its IUPAC name is N-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine.

Molecular Properties

Compound NameN-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine
PubChem CID129253055
Molecular FormulaC22H31F2NO
Molecular Weight363.49 g/mol
Exact Mass363.24
IUPAC NameN-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine
SMILESC=NC1CCC(C2CCC(c3ccc(OCC)c(F)c3F)C(C)C2)CC1
InChIInChI=1S/C22H31F2NO/c1-4-26-20-12-11-19(21(23)22(20)24)18-10-7-16(13-14(18)2)15-5-8-17(25-3)9-6-15/h11-12,14-18H,3-10,13H2,1-2H3
InChIKeyKQMBAHAPMBWBKQ-UHFFFAOYSA-N
XLogP6.14
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.49
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2,3-difluoro-4-[4-(3-methylidenecyclobutyl)cyclohexyl]benzene
CID 59346093
4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol
CID 163497672
6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001158
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid
CID 130281438
6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene
CID 142695428
4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1-(4-fluorobutyl)silinane
CID 70260076
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67954958
2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane
CID 58021340
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870126
1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001010
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688
1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144647908

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine?
The IUPAC name of N-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine (CID 129253055) is N-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine.
What is the SMILES notation for N-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine?
The canonical SMILES for N-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine is C=NC1CCC(C2CCC(c3ccc(OCC)c(F)c3F)C(C)C2)CC1.
What is the InChIKey of N-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine?
The InChIKey is KQMBAHAPMBWBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2NO/c1-4-26-20-12-11-19(21(23)22(20)24)18-10-7-16(13-14(18)2)15-5-8-17(25-3)9-6-15/h11-12,14-18H,3-10,13H2,1-2H3.
What are the key properties of N-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine?
N-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine has a molecular weight of 363.49 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine is sourced from PubChem (CID 129253055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).