1-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol

C13H13ClF2N2O2 — CID 134373857

IUPAC1-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol
SMILESOC(c1cc(Cl)cc2cn[nH]c12)C(F)(F)C1(O)CCC1
InChIInChI=1S/C13H13ClF2N2O2/c14-8-4-7-6-17-18-10(7)9(5-8)11(19)13(15,16)12(20)2-1-3-12/h4-6,11,19-20H,1-3H2,(H,17,18)
InChIKeyNKSHBWLUHFWDAD-UHFFFAOYSA-N
MW302.71 g/mol
LogP2.80
Rot. Bonds3

About 1-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol

1-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol (PubChem CID 134373857) has the molecular formula C13H13ClF2N2O2 and a molecular weight of 302.71 g/mol. Its IUPAC name is 1-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol
PubChem CID134373857
Molecular FormulaC13H13ClF2N2O2
Molecular Weight302.71 g/mol
Exact Mass302.06
IUPAC Name1-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol
SMILESOC(c1cc(Cl)cc2cn[nH]c12)C(F)(F)C1(O)CCC1
InChIInChI=1S/C13H13ClF2N2O2/c14-8-4-7-6-17-18-10(7)9(5-8)11(19)13(15,16)12(20)2-1-3-12/h4-6,11,19-20H,1-3H2,(H,17,18)
InChIKeyNKSHBWLUHFWDAD-UHFFFAOYSA-N
XLogP2.80
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol?
The IUPAC name of 1-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol (CID 134373857) is 1-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol?
The canonical SMILES for 1-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol is OC(c1cc(Cl)cc2cn[nH]c12)C(F)(F)C1(O)CCC1.
What is the InChIKey of 1-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol?
The InChIKey is NKSHBWLUHFWDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O2/c14-8-4-7-6-17-18-10(7)9(5-8)11(19)13(15,16)12(20)2-1-3-12/h4-6,11,19-20H,1-3H2,(H,17,18).
What are the key properties of 1-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol?
1-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol has a molecular weight of 302.71 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol is sourced from PubChem (CID 134373857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).