3-(2-chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol

C21H25ClF3NO2 — CID 25252895

IUPAC3-(2-chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol
SMILESCCCOc1ccc(C(CCC)C(O)(c2ccnc(C)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H25ClF3NO2/c1-4-6-18(17-8-7-16(13-19(17)22)28-11-5-2)20(27,21(23,24)25)15-9-10-26-14(3)12-15/h7-10,12-13,18,27H,4-6,11H2,1-3H3
InChIKeyZXOPVIMTRXDQGD-UHFFFAOYSA-N
MW415.88 g/mol
LogP6.17
Rot. Bonds8

About 3-(2-chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol

3-(2-chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol (PubChem CID 25252895) has the molecular formula C21H25ClF3NO2 and a molecular weight of 415.88 g/mol. Its IUPAC name is 3-(2-chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol.

Molecular Properties

Compound Name3-(2-chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol
PubChem CID25252895
Molecular FormulaC21H25ClF3NO2
Molecular Weight415.88 g/mol
Exact Mass415.15
IUPAC Name3-(2-chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol
SMILESCCCOc1ccc(C(CCC)C(O)(c2ccnc(C)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H25ClF3NO2/c1-4-6-18(17-8-7-16(13-19(17)22)28-11-5-2)20(27,21(23,24)25)15-9-10-26-14(3)12-15/h7-10,12-13,18,27H,4-6,11H2,1-3H3
InChIKeyZXOPVIMTRXDQGD-UHFFFAOYSA-N
XLogP6.17
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol?
The IUPAC name of 3-(2-chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol (CID 25252895) is 3-(2-chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol.
What is the SMILES notation for 3-(2-chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol?
The canonical SMILES for 3-(2-chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol is CCCOc1ccc(C(CCC)C(O)(c2ccnc(C)c2)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol?
The InChIKey is ZXOPVIMTRXDQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3NO2/c1-4-6-18(17-8-7-16(13-19(17)22)28-11-5-2)20(27,21(23,24)25)15-9-10-26-14(3)12-15/h7-10,12-13,18,27H,4-6,11H2,1-3H3.
What are the key properties of 3-(2-chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol?
3-(2-chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol has a molecular weight of 415.88 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol is sourced from PubChem (CID 25252895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).