3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one

C14H14ClFN4O — CID 91814731

IUPAC3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)c(F)c1)N1CC(n2ccnn2)C1
InChIInChI=1S/C14H14ClFN4O/c15-12-3-1-10(7-13(12)16)2-4-14(21)19-8-11(9-19)20-6-5-17-18-20/h1,3,5-7,11H,2,4,8-9H2
InChIKeyVJNCEKWPPZPLTE-UHFFFAOYSA-N
MW308.74 g/mol
LogP2.09
Rot. Bonds4

About 3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one

3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one (PubChem CID 91814731) has the molecular formula C14H14ClFN4O and a molecular weight of 308.74 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
PubChem CID91814731
Molecular FormulaC14H14ClFN4O
Molecular Weight308.74 g/mol
Exact Mass308.08
IUPAC Name3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)c(F)c1)N1CC(n2ccnn2)C1
InChIInChI=1S/C14H14ClFN4O/c15-12-3-1-10(7-13(12)16)2-4-14(21)19-8-11(9-19)20-6-5-17-18-20/h1,3,5-7,11H,2,4,8-9H2
InChIKeyVJNCEKWPPZPLTE-UHFFFAOYSA-N
XLogP2.09
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 121154754
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150887
2-(2-chlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
CID 121154697
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 131701872
3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150892
3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one
CID 121190973
3-(3-chloro-4-fluorophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one
CID 121154371
2-(4-methoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
CID 121154692
2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 126822746
3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 121154758
2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99877381
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one
CID 91624936

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one (CID 91814731) is 3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one is O=C(CCc1ccc(Cl)c(F)c1)N1CC(n2ccnn2)C1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one?
The InChIKey is VJNCEKWPPZPLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4O/c15-12-3-1-10(7-13(12)16)2-4-14(21)19-8-11(9-19)20-6-5-17-18-20/h1,3,5-7,11H,2,4,8-9H2.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one?
3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one has a molecular weight of 308.74 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 91814731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).