3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol

C16H14ClF4NO2 — CID 57421239

IUPAC3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol
SMILESCOc1cc(C(O)(C(C)c2ccc(F)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C16H14ClF4NO2/c1-9(12-4-3-11(18)8-13(12)17)15(23,16(19,20)21)10-5-6-22-14(7-10)24-2/h3-9,23H,1-2H3
InChIKeyPRJIQKBRODCQJN-UHFFFAOYSA-N
MW363.74 g/mol
LogP4.44
Rot. Bonds4

About 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol

3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol (PubChem CID 57421239) has the molecular formula C16H14ClF4NO2 and a molecular weight of 363.74 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol
PubChem CID57421239
Molecular FormulaC16H14ClF4NO2
Molecular Weight363.74 g/mol
Exact Mass363.06
IUPAC Name3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol
SMILESCOc1cc(C(O)(C(C)c2ccc(F)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C16H14ClF4NO2/c1-9(12-4-3-11(18)8-13(12)17)15(23,16(19,20)21)10-5-6-22-14(7-10)24-2/h3-9,23H,1-2H3
InChIKeyPRJIQKBRODCQJN-UHFFFAOYSA-N
XLogP4.44
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.74
LogP ≤ 54.44
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-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol (CID 57421239) is 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol is COc1cc(C(O)(C(C)c2ccc(F)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol?
The InChIKey is PRJIQKBRODCQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF4NO2/c1-9(12-4-3-11(18)8-13(12)17)15(23,16(19,20)21)10-5-6-22-14(7-10)24-2/h3-9,23H,1-2H3.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol?
3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol has a molecular weight of 363.74 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol is sourced from PubChem (CID 57421239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).