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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Related Compounds

2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol
CID 58626751
2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butanal;2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]-4-(oxan-2-yloxy)butan-1-ol
CID 161232769
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoropyridine
CID 58626672
N-[2-(3-chloro-2-fluorophenyl)-1-(oxan-2-yl)ethyl]propan-1-amine
CID 102866337
tert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate
CID 143203364
1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 82805857
5-bromo-2-chloropyrimidine;2-chloro-5-[(3-chloro-2-fluorophenyl)methyl]pyrimidine
CID 162117437
5-[(3-chloro-2-fluorophenyl)methyl]-2-propan-2-yl-1,3-oxazole
CID 90395034
1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one
CID 82802705
N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 102859001
2-(3-chloro-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
CID 102867266
4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol
CID 102857067

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).