(S)-[1-(3,4-dichlorophenyl)-3,3-difluorocyclobutyl]-pyridin-2-ylmethanol

C16H13Cl2F2NO — CID 71555363

IUPAC(S)-[1-(3,4-dichlorophenyl)-3,3-difluorocyclobutyl]-pyridin-2-ylmethanol
SMILESO[C@H](c1ccccn1)C1(c2ccc(Cl)c(Cl)c2)CC(F)(F)C1
InChIInChI=1S/C16H13Cl2F2NO/c17-11-5-4-10(7-12(11)18)15(8-16(19,20)9-15)14(22)13-3-1-2-6-21-13/h1-7,14,22H,8-9H2/t14-/m1/s1
InChIKeyJBQJNSUVCCDNCP-CQSZACIVSA-N
MW344.19 g/mol
LogP4.79
Rot. Bonds3

About (S)-[1-(3,4-dichlorophenyl)-3,3-difluorocyclobutyl]-pyridin-2-ylmethanol

(S)-[1-(3,4-dichlorophenyl)-3,3-difluorocyclobutyl]-pyridin-2-ylmethanol (PubChem CID 71555363) has the molecular formula C16H13Cl2F2NO and a molecular weight of 344.19 g/mol. Its IUPAC name is (S)-[1-(3,4-dichlorophenyl)-3,3-difluorocyclobutyl]-pyridin-2-ylmethanol.

Molecular Properties

Compound Name(S)-[1-(3,4-dichlorophenyl)-3,3-difluorocyclobutyl]-pyridin-2-ylmethanol
PubChem CID71555363
Molecular FormulaC16H13Cl2F2NO
Molecular Weight344.19 g/mol
Exact Mass343.03
IUPAC Name(S)-[1-(3,4-dichlorophenyl)-3,3-difluorocyclobutyl]-pyridin-2-ylmethanol
SMILESO[C@H](c1ccccn1)C1(c2ccc(Cl)c(Cl)c2)CC(F)(F)C1
InChIInChI=1S/C16H13Cl2F2NO/c17-11-5-4-10(7-12(11)18)15(8-16(19,20)9-15)14(22)13-3-1-2-6-21-13/h1-7,14,22H,8-9H2/t14-/m1/s1
InChIKeyJBQJNSUVCCDNCP-CQSZACIVSA-N
XLogP4.79
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (S)-[1-(3,4-dichlorophenyl)-3,3-difluorocyclobutyl]-pyridin-2-ylmethanol?
The IUPAC name of (S)-[1-(3,4-dichlorophenyl)-3,3-difluorocyclobutyl]-pyridin-2-ylmethanol (CID 71555363) is (S)-[1-(3,4-dichlorophenyl)-3,3-difluorocyclobutyl]-pyridin-2-ylmethanol.
What is the SMILES notation for (S)-[1-(3,4-dichlorophenyl)-3,3-difluorocyclobutyl]-pyridin-2-ylmethanol?
The canonical SMILES for (S)-[1-(3,4-dichlorophenyl)-3,3-difluorocyclobutyl]-pyridin-2-ylmethanol is O[C@H](c1ccccn1)C1(c2ccc(Cl)c(Cl)c2)CC(F)(F)C1.
What is the InChIKey of (S)-[1-(3,4-dichlorophenyl)-3,3-difluorocyclobutyl]-pyridin-2-ylmethanol?
The InChIKey is JBQJNSUVCCDNCP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H13Cl2F2NO/c17-11-5-4-10(7-12(11)18)15(8-16(19,20)9-15)14(22)13-3-1-2-6-21-13/h1-7,14,22H,8-9H2/t14-/m1/s1.
What are the key properties of (S)-[1-(3,4-dichlorophenyl)-3,3-difluorocyclobutyl]-pyridin-2-ylmethanol?
(S)-[1-(3,4-dichlorophenyl)-3,3-difluorocyclobutyl]-pyridin-2-ylmethanol has a molecular weight of 344.19 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[1-(3,4-dichlorophenyl)-3,3-difluorocyclobutyl]-pyridin-2-ylmethanol is sourced from PubChem (CID 71555363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).