2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol

C17H22F3NO2S — CID 174575526

IUPAC2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol
SMILESCOc1ncccc1C(C)(C)CC(O)(CC1C=CSC1)C(F)(F)F
InChIInChI=1S/C17H22F3NO2S/c1-15(2,13-5-4-7-21-14(13)23-3)11-16(22,17(18,19)20)9-12-6-8-24-10-12/h4-8,12,22H,9-11H2,1-3H3
InChIKeyKKTCLEXYNUQIMX-UHFFFAOYSA-N
MW361.43 g/mol
LogP4.32
Rot. Bonds6

About 2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol

2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol (PubChem CID 174575526) has the molecular formula C17H22F3NO2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol
PubChem CID174575526
Molecular FormulaC17H22F3NO2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Name2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol
SMILESCOc1ncccc1C(C)(C)CC(O)(CC1C=CSC1)C(F)(F)F
InChIInChI=1S/C17H22F3NO2S/c1-15(2,13-5-4-7-21-14(13)23-3)11-16(22,17(18,19)20)9-12-6-8-24-10-12/h4-8,12,22H,9-11H2,1-3H3
InChIKeyKKTCLEXYNUQIMX-UHFFFAOYSA-N
XLogP4.32
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol?
The IUPAC name of 2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol (CID 174575526) is 2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol.
What is the SMILES notation for 2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol?
The canonical SMILES for 2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol is COc1ncccc1C(C)(C)CC(O)(CC1C=CSC1)C(F)(F)F.
What is the InChIKey of 2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol?
The InChIKey is KKTCLEXYNUQIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2S/c1-15(2,13-5-4-7-21-14(13)23-3)11-16(22,17(18,19)20)9-12-6-8-24-10-12/h4-8,12,22H,9-11H2,1-3H3.
What are the key properties of 2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol?
2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol has a molecular weight of 361.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydrothiophen-3-ylmethyl)-1,1,1-trifluoro-4-(2-methoxy-3-pyridinyl)-4-methylpentan-2-ol is sourced from PubChem (CID 174575526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).