4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2-pyridinyl)methyl]pentan-2-ol

C21H25F4NO — CID 71146360

IUPAC4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2-pyridinyl)methyl]pentan-2-ol
SMILESCCc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)ccn1)C(F)(F)F
InChIInChI=1S/C21H25F4NO/c1-5-15-6-7-16(22)11-18(15)19(3,4)13-20(27,21(23,24)25)12-17-10-14(2)8-9-26-17/h6-11,27H,5,12-13H2,1-4H3
InChIKeyTZMWDEAPHTUTGB-UHFFFAOYSA-N
MW383.43 g/mol
LogP5.30
Rot. Bonds6

About 4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2-pyridinyl)methyl]pentan-2-ol

4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2-pyridinyl)methyl]pentan-2-ol (PubChem CID 71146360) has the molecular formula C21H25F4NO and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2-pyridinyl)methyl]pentan-2-ol.

Molecular Properties

Compound Name4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2-pyridinyl)methyl]pentan-2-ol
PubChem CID71146360
Molecular FormulaC21H25F4NO
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC Name4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2-pyridinyl)methyl]pentan-2-ol
SMILESCCc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)ccn1)C(F)(F)F
InChIInChI=1S/C21H25F4NO/c1-5-15-6-7-16(22)11-18(15)19(3,4)13-20(27,21(23,24)25)12-17-10-14(2)8-9-26-17/h6-11,27H,5,12-13H2,1-4H3
InChIKeyTZMWDEAPHTUTGB-UHFFFAOYSA-N
XLogP5.30
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.43
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2-pyridinyl)methyl]pentan-2-ol?
The IUPAC name of 4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2-pyridinyl)methyl]pentan-2-ol (CID 71146360) is 4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2-pyridinyl)methyl]pentan-2-ol.
What is the SMILES notation for 4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2-pyridinyl)methyl]pentan-2-ol?
The canonical SMILES for 4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2-pyridinyl)methyl]pentan-2-ol is CCc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)ccn1)C(F)(F)F.
What is the InChIKey of 4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2-pyridinyl)methyl]pentan-2-ol?
The InChIKey is TZMWDEAPHTUTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4NO/c1-5-15-6-7-16(22)11-18(15)19(3,4)13-20(27,21(23,24)25)12-17-10-14(2)8-9-26-17/h6-11,27H,5,12-13H2,1-4H3.
What are the key properties of 4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2-pyridinyl)methyl]pentan-2-ol?
4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2-pyridinyl)methyl]pentan-2-ol has a molecular weight of 383.43 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2-pyridinyl)methyl]pentan-2-ol is sourced from PubChem (CID 71146360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).