4,4,4-trifluoro-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-1-ol

C16H13F6NO — CID 59729376

IUPAC4,4,4-trifluoro-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-1-ol
SMILESOC(CCC(F)(F)F)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C16H13F6NO/c17-15(18,19)8-7-14(24)11-3-6-13(23-9-11)10-1-4-12(5-2-10)16(20,21)22/h1-6,9,14,24H,7-8H2
InChIKeyNOEUNMFOPJGVHA-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.14
Rot. Bonds4

About 4,4,4-trifluoro-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-1-ol

4,4,4-trifluoro-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-1-ol (PubChem CID 59729376) has the molecular formula C16H13F6NO and a molecular weight of 349.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-1-ol
PubChem CID59729376
Molecular FormulaC16H13F6NO
Molecular Weight349.27 g/mol
Exact Mass349.09
IUPAC Name4,4,4-trifluoro-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-1-ol
SMILESOC(CCC(F)(F)F)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C16H13F6NO/c17-15(18,19)8-7-14(24)11-3-6-13(23-9-11)10-1-4-12(5-2-10)16(20,21)22/h1-6,9,14,24H,7-8H2
InChIKeyNOEUNMFOPJGVHA-UHFFFAOYSA-N
XLogP5.14
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-1-ol?
The IUPAC name of 4,4,4-trifluoro-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-1-ol (CID 59729376) is 4,4,4-trifluoro-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-1-ol is OC(CCC(F)(F)F)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 4,4,4-trifluoro-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-1-ol?
The InChIKey is NOEUNMFOPJGVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO/c17-15(18,19)8-7-14(24)11-3-6-13(23-9-11)10-1-4-12(5-2-10)16(20,21)22/h1-6,9,14,24H,7-8H2.
What are the key properties of 4,4,4-trifluoro-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-1-ol?
4,4,4-trifluoro-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-1-ol has a molecular weight of 349.27 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-1-ol is sourced from PubChem (CID 59729376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).