3-(4-chloro-3-fluorophenyl)-3-propan-2-ylazetidine

C12H15ClFN — CID 171593517

IUPAC3-(4-chloro-3-fluorophenyl)-3-propan-2-ylazetidine
SMILESCC(C)C1(c2ccc(Cl)c(F)c2)CNC1
InChIInChI=1S/C12H15ClFN/c1-8(2)12(6-15-7-12)9-3-4-10(13)11(14)5-9/h3-5,8,15H,6-7H2,1-2H3
InChIKeyVKJRHAMRUVYGSW-UHFFFAOYSA-N
MW227.71 g/mol
LogP2.98
Rot. Bonds2

About 3-(4-chloro-3-fluorophenyl)-3-propan-2-ylazetidine

3-(4-chloro-3-fluorophenyl)-3-propan-2-ylazetidine (PubChem CID 171593517) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3-propan-2-ylazetidine.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-3-propan-2-ylazetidine
PubChem CID171593517
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name3-(4-chloro-3-fluorophenyl)-3-propan-2-ylazetidine
SMILESCC(C)C1(c2ccc(Cl)c(F)c2)CNC1
InChIInChI=1S/C12H15ClFN/c1-8(2)12(6-15-7-12)9-3-4-10(13)11(14)5-9/h3-5,8,15H,6-7H2,1-2H3
InChIKeyVKJRHAMRUVYGSW-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-propan-2-ylazetidine?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-propan-2-ylazetidine (CID 171593517) is 3-(4-chloro-3-fluorophenyl)-3-propan-2-ylazetidine.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-3-propan-2-ylazetidine?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3-propan-2-ylazetidine is CC(C)C1(c2ccc(Cl)c(F)c2)CNC1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-3-propan-2-ylazetidine?
The InChIKey is VKJRHAMRUVYGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-8(2)12(6-15-7-12)9-3-4-10(13)11(14)5-9/h3-5,8,15H,6-7H2,1-2H3.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-3-propan-2-ylazetidine?
3-(4-chloro-3-fluorophenyl)-3-propan-2-ylazetidine has a molecular weight of 227.71 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-3-propan-2-ylazetidine is sourced from PubChem (CID 171593517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).