2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile

C13H8F3NO — CID 172944931

IUPAC2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1OC1=CC=CC1
InChIInChI=1S/C13H8F3NO/c14-13(15,16)10-6-5-9(8-17)12(7-10)18-11-3-1-2-4-11/h1-3,5-7H,4H2
InChIKeyXCOHLPBIRNVABV-UHFFFAOYSA-N
MW251.21 g/mol
LogP3.80
Rot. Bonds2

About 2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile

2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile (PubChem CID 172944931) has the molecular formula C13H8F3NO and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile
PubChem CID172944931
Molecular FormulaC13H8F3NO
Molecular Weight251.21 g/mol
Exact Mass251.06
IUPAC Name2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1OC1=CC=CC1
InChIInChI=1S/C13H8F3NO/c14-13(15,16)10-6-5-9(8-17)12(7-10)18-11-3-1-2-4-11/h1-3,5-7H,4H2
InChIKeyXCOHLPBIRNVABV-UHFFFAOYSA-N
XLogP3.80
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzonitrile
CID 163361366
2-cyclopropyloxy-4-(trifluoromethyl)benzonitrile;hydrochloride
CID 169186429
4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile
CID 114902415
2-methoxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 67980772
2-[2-chloro-4-(trifluoromethyl)phenoxy]benzonitrile
CID 83409482
2-cyclopropyl-4-(trifluoromethyl)benzonitrile
CID 90241288
2-(2-hydroxyphenoxy)-5-(trifluoromethyl)benzonitrile
CID 12805692
2-(2,5-difluorophenoxy)-5-(trifluoromethyl)benzonitrile
CID 63269377
4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile
CID 82000455
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
CID 58873357

Frequently Asked Questions

What is the IUPAC name of 2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile (CID 172944931) is 2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)cc1OC1=CC=CC1.
What is the InChIKey of 2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile?
The InChIKey is XCOHLPBIRNVABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO/c14-13(15,16)10-6-5-9(8-17)12(7-10)18-11-3-1-2-4-11/h1-3,5-7H,4H2.
What are the key properties of 2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile?
2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile has a molecular weight of 251.21 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-1,3-dien-1-yloxy-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 172944931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).