1-butyl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol

C13H17ClFNO — CID 46208016

IUPAC1-butyl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol
SMILESCCCCN1CC(O)(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C13H17ClFNO/c1-2-3-4-16-8-13(17,9-16)10-5-11(14)7-12(15)6-10/h5-7,17H,2-4,8-9H2,1H3
InChIKeyXZKFFCQIOGZVKE-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.78
Rot. Bonds4

About 1-butyl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol

1-butyl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol (PubChem CID 46208016) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-butyl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol.

Molecular Properties

Compound Name1-butyl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol
PubChem CID46208016
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name1-butyl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol
SMILESCCCCN1CC(O)(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C13H17ClFNO/c1-2-3-4-16-8-13(17,9-16)10-5-11(14)7-12(15)6-10/h5-7,17H,2-4,8-9H2,1H3
InChIKeyXZKFFCQIOGZVKE-UHFFFAOYSA-N
XLogP2.78
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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-butyl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol?
The IUPAC name of 1-butyl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol (CID 46208016) is 1-butyl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol.
What is the SMILES notation for 1-butyl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol?
The canonical SMILES for 1-butyl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol is CCCCN1CC(O)(c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of 1-butyl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol?
The InChIKey is XZKFFCQIOGZVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-2-3-4-16-8-13(17,9-16)10-5-11(14)7-12(15)6-10/h5-7,17H,2-4,8-9H2,1H3.
What are the key properties of 1-butyl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol?
1-butyl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol has a molecular weight of 257.74 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-chloro-5-fluorophenyl)azetidin-3-ol is sourced from PubChem (CID 46208016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).