1-butan-2-yl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol

C13H17ClFNO — CID 46208015

IUPAC1-butan-2-yl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol
SMILESCCC(C)N1CC(O)(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C13H17ClFNO/c1-3-9(2)16-7-13(17,8-16)10-4-11(14)6-12(15)5-10/h4-6,9,17H,3,7-8H2,1-2H3
InChIKeyUPUFDHSMVNWWBD-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.78
Rot. Bonds3

About 1-butan-2-yl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol

1-butan-2-yl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol (PubChem CID 46208015) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol
PubChem CID46208015
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name1-butan-2-yl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol
SMILESCCC(C)N1CC(O)(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C13H17ClFNO/c1-3-9(2)16-7-13(17,8-16)10-4-11(14)6-12(15)5-10/h4-6,9,17H,3,7-8H2,1-2H3
InChIKeyUPUFDHSMVNWWBD-UHFFFAOYSA-N
XLogP2.78
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol?
The IUPAC name of 1-butan-2-yl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol (CID 46208015) is 1-butan-2-yl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol.
What is the SMILES notation for 1-butan-2-yl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol?
The canonical SMILES for 1-butan-2-yl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol is CCC(C)N1CC(O)(c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of 1-butan-2-yl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol?
The InChIKey is UPUFDHSMVNWWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-3-9(2)16-7-13(17,8-16)10-4-11(14)6-12(15)5-10/h4-6,9,17H,3,7-8H2,1-2H3.
What are the key properties of 1-butan-2-yl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol?
1-butan-2-yl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol has a molecular weight of 257.74 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol is sourced from PubChem (CID 46208015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).