2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol

C21H27ClFNO2 — CID 143203376

IUPAC2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol
SMILESCCC(C)c1ccc(Cc2cccc(Cl)c2F)cn1.OC1CCCCO1
InChIInChI=1S/C16H17ClFN.C5H10O2/c1-3-11(2)15-8-7-12(10-19-15)9-13-5-4-6-14(17)16(13)18;6-5-3-1-2-4-7-5/h4-8,10-11H,3,9H2,1-2H3;5-6H,1-4H2
InChIKeyQKOFKCCWKOFKSA-UHFFFAOYSA-N
MW379.90 g/mol
LogP5.48
Rot. Bonds4

About 2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol

2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol (PubChem CID 143203376) has the molecular formula C21H27ClFNO2 and a molecular weight of 379.90 g/mol. Its IUPAC name is 2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol.

Molecular Properties

Compound Name2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol
PubChem CID143203376
Molecular FormulaC21H27ClFNO2
Molecular Weight379.90 g/mol
Exact Mass379.17
IUPAC Name2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol
SMILESCCC(C)c1ccc(Cc2cccc(Cl)c2F)cn1.OC1CCCCO1
InChIInChI=1S/C16H17ClFN.C5H10O2/c1-3-11(2)15-8-7-12(10-19-15)9-13-5-4-6-14(17)16(13)18;6-5-3-1-2-4-7-5/h4-8,10-11H,3,9H2,1-2H3;5-6H,1-4H2
InChIKeyQKOFKCCWKOFKSA-UHFFFAOYSA-N
XLogP5.48
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.90
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol?
The IUPAC name of 2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol (CID 143203376) is 2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol.
What is the SMILES notation for 2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol?
The canonical SMILES for 2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol is CCC(C)c1ccc(Cc2cccc(Cl)c2F)cn1.OC1CCCCO1.
What is the InChIKey of 2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol?
The InChIKey is QKOFKCCWKOFKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN.C5H10O2/c1-3-11(2)15-8-7-12(10-19-15)9-13-5-4-6-14(17)16(13)18;6-5-3-1-2-4-7-5/h4-8,10-11H,3,9H2,1-2H3;5-6H,1-4H2.
What are the key properties of 2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol?
2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol has a molecular weight of 379.90 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-[(3-chloro-2-fluorophenyl)methyl]pyridine;oxan-2-ol is sourced from PubChem (CID 143203376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).