3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol

C26H31F6NO3 — CID 87184880

IUPAC3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol
SMILESCC(C)c1cccc(Oc2cccc(N(CC(O)C(F)(F)F)C(OC(F)(F)F)C3CCCCC3)c2)c1
InChIInChI=1S/C26H31F6NO3/c1-17(2)19-10-6-12-21(14-19)35-22-13-7-11-20(15-22)33(16-23(34)25(27,28)29)24(36-26(30,31)32)18-8-4-3-5-9-18/h6-7,10-15,17-18,23-24,34H,3-5,8-9,16H2,1-2H3
InChIKeyPOWMLILRHBQJMR-UHFFFAOYSA-N
MW519.53 g/mol
LogP7.77
Rot. Bonds9

About 3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol

3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 87184880) has the molecular formula C26H31F6NO3 and a molecular weight of 519.53 g/mol. Its IUPAC name is 3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol
PubChem CID87184880
Molecular FormulaC26H31F6NO3
Molecular Weight519.53 g/mol
Exact Mass519.22
IUPAC Name3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol
SMILESCC(C)c1cccc(Oc2cccc(N(CC(O)C(F)(F)F)C(OC(F)(F)F)C3CCCCC3)c2)c1
InChIInChI=1S/C26H31F6NO3/c1-17(2)19-10-6-12-21(14-19)35-22-13-7-11-20(15-22)33(16-23(34)25(27,28)29)24(36-26(30,31)32)18-8-4-3-5-9-18/h6-7,10-15,17-18,23-24,34H,3-5,8-9,16H2,1-2H3
InChIKeyPOWMLILRHBQJMR-UHFFFAOYSA-N
XLogP7.77
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol
CID 10311556
3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol
CID 87873277
3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 67204885
1,1,1-trifluoro-3-(N-(2-methoxy-2-phenylethyl)-3-phenoxyanilino)propan-2-ol
CID 70160838
1,1,1-trifluoro-3-[3-(4-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 11092814
cyclooctyl-(3-propan-2-yloxyphenyl)methanol
CID 80604146
3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10075327
1-cyclohexyl-N'-(3-methoxyphenyl)-N,N'-dimethylethane-1,2-diamine
CID 104745745
1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10142919
1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]propan-2-ol
CID 10348119
1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol
CID 22564252

Frequently Asked Questions

What is the IUPAC name of 3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol (CID 87184880) is 3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol is CC(C)c1cccc(Oc2cccc(N(CC(O)C(F)(F)F)C(OC(F)(F)F)C3CCCCC3)c2)c1.
What is the InChIKey of 3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is POWMLILRHBQJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F6NO3/c1-17(2)19-10-6-12-21(14-19)35-22-13-7-11-20(15-22)33(16-23(34)25(27,28)29)24(36-26(30,31)32)18-8-4-3-5-9-18/h6-7,10-15,17-18,23-24,34H,3-5,8-9,16H2,1-2H3.
What are the key properties of 3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol?
3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 519.53 g/mol, XLogP of 7.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 87184880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).