4-[1-(4,4,4-trifluorobutanoyl)azetidin-3-yl]benzonitrile

C14H13F3N2O — CID 137499387

IUPAC4-[1-(4,4,4-trifluorobutanoyl)azetidin-3-yl]benzonitrile
SMILESN#Cc1ccc(C2CN(C(=O)CCC(F)(F)F)C2)cc1
InChIInChI=1S/C14H13F3N2O/c15-14(16,17)6-5-13(20)19-8-12(9-19)11-3-1-10(7-18)2-4-11/h1-4,12H,5-6,8-9H2
InChIKeyBHFHDTKVAHTEBX-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.83
Rot. Bonds3

About 4-[1-(4,4,4-trifluorobutanoyl)azetidin-3-yl]benzonitrile

4-[1-(4,4,4-trifluorobutanoyl)azetidin-3-yl]benzonitrile (PubChem CID 137499387) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is 4-[1-(4,4,4-trifluorobutanoyl)azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4,4,4-trifluorobutanoyl)azetidin-3-yl]benzonitrile
PubChem CID137499387
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name4-[1-(4,4,4-trifluorobutanoyl)azetidin-3-yl]benzonitrile
SMILESN#Cc1ccc(C2CN(C(=O)CCC(F)(F)F)C2)cc1
InChIInChI=1S/C14H13F3N2O/c15-14(16,17)6-5-13(20)19-8-12(9-19)11-3-1-10(7-18)2-4-11/h1-4,12H,5-6,8-9H2
InChIKeyBHFHDTKVAHTEBX-UHFFFAOYSA-N
XLogP2.83
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

US11014912, Example 52
CID 141757213
1-[3-(2,4-Difluorophenyl)azetidin-1-yl]-4,4,4-trifluoro-butan-1-one
CID 137499385
4,4,4-Trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one
CID 137499390
3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile
CID 155529199
US11014912, Example 62
CID 162369425
4-Phenyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carbonitrile
CID 172433184
N-(alpha-Cyano-4-methylbenzyl)-N-allyltrifluoroacetamide
CID 23566329
4,4,4-Trifluoro-1-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one
CID 137499364
4,4,4-Trifluoro-1-[3-(4-fluorophenyl)azetidin-1-yl]butan-1-one
CID 137499394
4,4,4-Trifluoro-1-[3-(4-fluorophenyl)-3-methyl-azetidin-1-yl]butan-1-one
CID 137499398
1-[3-(3,4-Difluorophenyl)azetidin-1-yl]-4,4,4-trifluoro-butan-1-one
CID 137499403
4,4,4-Trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one
CID 137499426

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4,4,4-trifluorobutanoyl)azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-(4,4,4-trifluorobutanoyl)azetidin-3-yl]benzonitrile (CID 137499387) is 4-[1-(4,4,4-trifluorobutanoyl)azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4,4,4-trifluorobutanoyl)azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-(4,4,4-trifluorobutanoyl)azetidin-3-yl]benzonitrile is N#Cc1ccc(C2CN(C(=O)CCC(F)(F)F)C2)cc1.
What is the InChIKey of 4-[1-(4,4,4-trifluorobutanoyl)azetidin-3-yl]benzonitrile?
The InChIKey is BHFHDTKVAHTEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c15-14(16,17)6-5-13(20)19-8-12(9-19)11-3-1-10(7-18)2-4-11/h1-4,12H,5-6,8-9H2.
What are the key properties of 4-[1-(4,4,4-trifluorobutanoyl)azetidin-3-yl]benzonitrile?
4-[1-(4,4,4-trifluorobutanoyl)azetidin-3-yl]benzonitrile has a molecular weight of 282.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4,4,4-trifluorobutanoyl)azetidin-3-yl]benzonitrile is sourced from PubChem (CID 137499387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).