2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline

C22H30F2N2O — CID 145295184

IUPAC2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline
SMILES[H]/N=C/C=C/C1CCC(C2CCC(COc3ccc(N)c(F)c3F)CC2)CC1
InChIInChI=1S/C22H30F2N2O/c23-21-19(26)11-12-20(22(21)24)27-14-16-5-9-18(10-6-16)17-7-3-15(4-8-17)2-1-13-25/h1-2,11-13,15-18,25H,3-10,14,26H2/b2-1+,25-13+
InChIKeyPHEHYOMMLQAYPX-HLJIXCGCSA-N
MW376.49 g/mol
LogP5.74
Rot. Bonds6

About 2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline

2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline (PubChem CID 145295184) has the molecular formula C22H30F2N2O and a molecular weight of 376.49 g/mol. Its IUPAC name is 2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline.

Molecular Properties

Compound Name2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline
PubChem CID145295184
Molecular FormulaC22H30F2N2O
Molecular Weight376.49 g/mol
Exact Mass376.23
IUPAC Name2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline
SMILES[H]/N=C/C=C/C1CCC(C2CCC(COc3ccc(N)c(F)c3F)CC2)CC1
InChIInChI=1S/C22H30F2N2O/c23-21-19(26)11-12-20(22(21)24)27-14-16-5-9-18(10-6-16)17-7-3-15(4-8-17)2-1-13-25/h1-2,11-13,15-18,25H,3-10,14,26H2/b2-1+,25-13+
InChIKeyPHEHYOMMLQAYPX-HLJIXCGCSA-N
XLogP5.74
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline with MolForge

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Related Compounds

[4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium
CID 145027737
1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene
CID 139334314
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-prop-1-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440399
1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123582107
1-(cyclopropylmethoxy)-2,3-difluoro-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene
CID 162428612
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440385
2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen
CID 160962445
1-[(E)-3-cyclobutylprop-2-enoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene
CID 153282272
1-ethoxy-2,3-difluoro-4-[[4-(3-methoxyprop-1-enyl)cyclohexyl]methoxy]benzene
CID 67822338
2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-prop-1-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440427
3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene
CID 154547462
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967247

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline?
The IUPAC name of 2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline (CID 145295184) is 2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline.
What is the SMILES notation for 2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline?
The canonical SMILES for 2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline is [H]/N=C/C=C/C1CCC(C2CCC(COc3ccc(N)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline?
The InChIKey is PHEHYOMMLQAYPX-HLJIXCGCSA-N. The full InChI is InChI=1S/C22H30F2N2O/c23-21-19(26)11-12-20(22(21)24)27-14-16-5-9-18(10-6-16)17-7-3-15(4-8-17)2-1-13-25/h1-2,11-13,15-18,25H,3-10,14,26H2/b2-1+,25-13+.
What are the key properties of 2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline?
2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline has a molecular weight of 376.49 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline is sourced from PubChem (CID 145295184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).