[5-(2-chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine

C27H31ClF3NO2 — CID 156814699

IUPAC[5-(2-chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine
SMILESCCCC(CCC)Oc1ccc(C(F)(F)F)cn1.Cc1ccc(-c2ccccc2Cl)cc1CO
InChIInChI=1S/C14H13ClO.C13H18F3NO/c1-10-6-7-11(8-12(10)9-16)13-4-2-3-5-14(13)15;1-3-5-11(6-4-2)18-12-8-7-10(9-17-12)13(14,15)16/h2-8,16H,9H2,1H3;7-9,11H,3-6H2,1-2H3
InChIKeyWIFXTTPYFIXKHI-UHFFFAOYSA-N
MW494.00 g/mol
LogP8.26
Rot. Bonds8

About [5-(2-chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine

[5-(2-chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine (PubChem CID 156814699) has the molecular formula C27H31ClF3NO2 and a molecular weight of 494.00 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine
PubChem CID156814699
Molecular FormulaC27H31ClF3NO2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Name[5-(2-chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine
SMILESCCCC(CCC)Oc1ccc(C(F)(F)F)cn1.Cc1ccc(-c2ccccc2Cl)cc1CO
InChIInChI=1S/C14H13ClO.C13H18F3NO/c1-10-6-7-11(8-12(10)9-16)13-4-2-3-5-14(13)15;1-3-5-11(6-4-2)18-12-8-7-10(9-17-12)13(14,15)16/h2-8,16H,9H2,1H3;7-9,11H,3-6H2,1-2H3
InChIKeyWIFXTTPYFIXKHI-UHFFFAOYSA-N
XLogP8.26
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.00
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-(3-Chlorobenzyloxy)-5-methylphenyl)pyridine
CID 44409820
(4-Chloro-2-fluorophenyl)-(4-propan-2-yloxyphenyl)-pyridin-3-ylmethanol
CID 56679074
US11149031, Example 245
CID 134521044
(4-Chlorophenyl)-(4-propan-2-yloxyphenyl)-pyridin-3-ylmethanol
CID 56658938
(4-Propan-2-yloxyphenyl)-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol
CID 56665873
(4-Chlorophenyl)-(2-propan-2-yloxyphenyl)-pyridin-3-ylmethanol
CID 56669042
(4-Chlorophenyl)-(3-methoxyphenyl)-pyridin-3-ylmethanol
CID 56679206
(4-Chlorophenyl)-(3-propan-2-yloxyphenyl)-pyridin-3-ylmethanol
CID 57521779
(4-Chlorophenyl)-(2-fluoro-4-propan-2-yloxyphenyl)-pyridin-3-ylmethanol
CID 57522241
US9714221, Example 127
CID 130232767
US11149031, Example 250
CID 134520892
US11149031, Example 239
CID 134520964

Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine?
The IUPAC name of [5-(2-chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine (CID 156814699) is [5-(2-chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine.
What is the SMILES notation for [5-(2-chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine?
The canonical SMILES for [5-(2-chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine is CCCC(CCC)Oc1ccc(C(F)(F)F)cn1.Cc1ccc(-c2ccccc2Cl)cc1CO.
What is the InChIKey of [5-(2-chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine?
The InChIKey is WIFXTTPYFIXKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO.C13H18F3NO/c1-10-6-7-11(8-12(10)9-16)13-4-2-3-5-14(13)15;1-3-5-11(6-4-2)18-12-8-7-10(9-17-12)13(14,15)16/h2-8,16H,9H2,1H3;7-9,11H,3-6H2,1-2H3.
What are the key properties of [5-(2-chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine?
[5-(2-chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine has a molecular weight of 494.00 g/mol, XLogP of 8.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-2-methylphenyl]methanol;2-heptan-4-yloxy-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 156814699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).