4-[4-[cyclohexyl(methyl)amino]cyclohexyl]-2-(difluoromethoxy)aniline

C20H30F2N2O — CID 164568373

IUPAC4-[4-[cyclohexyl(methyl)amino]cyclohexyl]-2-(difluoromethoxy)aniline
SMILESCN(C1CCCCC1)C1CCC(c2ccc(N)c(OC(F)F)c2)CC1
InChIInChI=1S/C20H30F2N2O/c1-24(16-5-3-2-4-6-16)17-10-7-14(8-11-17)15-9-12-18(23)19(13-15)25-20(21)22/h9,12-14,16-17,20H,2-8,10-11,23H2,1H3
InChIKeyWDTAFJVBPHMASV-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.16
Rot. Bonds5

About 4-[4-[cyclohexyl(methyl)amino]cyclohexyl]-2-(difluoromethoxy)aniline

4-[4-[cyclohexyl(methyl)amino]cyclohexyl]-2-(difluoromethoxy)aniline (PubChem CID 164568373) has the molecular formula C20H30F2N2O and a molecular weight of 352.47 g/mol. Its IUPAC name is 4-[4-[cyclohexyl(methyl)amino]cyclohexyl]-2-(difluoromethoxy)aniline.

Molecular Properties

Compound Name4-[4-[cyclohexyl(methyl)amino]cyclohexyl]-2-(difluoromethoxy)aniline
PubChem CID164568373
Molecular FormulaC20H30F2N2O
Molecular Weight352.47 g/mol
Exact Mass352.23
IUPAC Name4-[4-[cyclohexyl(methyl)amino]cyclohexyl]-2-(difluoromethoxy)aniline
SMILESCN(C1CCCCC1)C1CCC(c2ccc(N)c(OC(F)F)c2)CC1
InChIInChI=1S/C20H30F2N2O/c1-24(16-5-3-2-4-6-16)17-10-7-14(8-11-17)15-9-12-18(23)19(13-15)25-20(21)22/h9,12-14,16-17,20H,2-8,10-11,23H2,1H3
InChIKeyWDTAFJVBPHMASV-UHFFFAOYSA-N
XLogP5.16
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[cyclohexyl(methyl)amino]cyclohexyl]-2-(difluoromethoxy)aniline?
The IUPAC name of 4-[4-[cyclohexyl(methyl)amino]cyclohexyl]-2-(difluoromethoxy)aniline (CID 164568373) is 4-[4-[cyclohexyl(methyl)amino]cyclohexyl]-2-(difluoromethoxy)aniline.
What is the SMILES notation for 4-[4-[cyclohexyl(methyl)amino]cyclohexyl]-2-(difluoromethoxy)aniline?
The canonical SMILES for 4-[4-[cyclohexyl(methyl)amino]cyclohexyl]-2-(difluoromethoxy)aniline is CN(C1CCCCC1)C1CCC(c2ccc(N)c(OC(F)F)c2)CC1.
What is the InChIKey of 4-[4-[cyclohexyl(methyl)amino]cyclohexyl]-2-(difluoromethoxy)aniline?
The InChIKey is WDTAFJVBPHMASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N2O/c1-24(16-5-3-2-4-6-16)17-10-7-14(8-11-17)15-9-12-18(23)19(13-15)25-20(21)22/h9,12-14,16-17,20H,2-8,10-11,23H2,1H3.
What are the key properties of 4-[4-[cyclohexyl(methyl)amino]cyclohexyl]-2-(difluoromethoxy)aniline?
4-[4-[cyclohexyl(methyl)amino]cyclohexyl]-2-(difluoromethoxy)aniline has a molecular weight of 352.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[cyclohexyl(methyl)amino]cyclohexyl]-2-(difluoromethoxy)aniline is sourced from PubChem (CID 164568373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).