3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

C25H28ClF6NO2 — CID 10142919

IUPAC3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1cc(Oc2cccc(N(CC3CCCC(C(F)(F)F)C3)CC(O)C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C25H28ClF6NO2/c1-2-17-12-21(9-10-22(17)26)35-20-8-4-7-19(13-20)33(15-23(34)25(30,31)32)14-16-5-3-6-18(11-16)24(27,28)29/h4,7-10,12-13,16,18,23,34H,2-3,5-6,11,14-15H2,1H3
InChIKeyFVPLATLPUWUHFF-UHFFFAOYSA-N
MW523.95 g/mol
LogP7.79
Rot. Bonds8

About 3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10142919) has the molecular formula C25H28ClF6NO2 and a molecular weight of 523.95 g/mol. Its IUPAC name is 3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
PubChem CID10142919
Molecular FormulaC25H28ClF6NO2
Molecular Weight523.95 g/mol
Exact Mass523.17
IUPAC Name3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1cc(Oc2cccc(N(CC3CCCC(C(F)(F)F)C3)CC(O)C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C25H28ClF6NO2/c1-2-17-12-21(9-10-22(17)26)35-20-8-4-7-19(13-20)33(15-23(34)25(30,31)32)14-16-5-3-6-18(11-16)24(27,28)29/h4,7-10,12-13,16,18,23,34H,2-3,5-6,11,14-15H2,1H3
InChIKeyFVPLATLPUWUHFF-UHFFFAOYSA-N
XLogP7.79
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.95
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 10142919) is 3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is CCc1cc(Oc2cccc(N(CC3CCCC(C(F)(F)F)C3)CC(O)C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of 3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is FVPLATLPUWUHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF6NO2/c1-2-17-12-21(9-10-22(17)26)35-20-8-4-7-19(13-20)33(15-23(34)25(30,31)32)14-16-5-3-6-18(11-16)24(27,28)29/h4,7-10,12-13,16,18,23,34H,2-3,5-6,11,14-15H2,1H3.
What are the key properties of 3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 523.95 g/mol, XLogP of 7.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(trifluoromethyl)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10142919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).