3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile

C14H7F3IN — CID 167515136

IUPAC3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2ccc(I)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H7F3IN/c15-14(16,17)12-6-9(8-19)5-11(7-12)10-1-3-13(18)4-2-10/h1-7H
InChIKeyAKRZLMDYTQRWQX-UHFFFAOYSA-N
MW373.12 g/mol
LogP4.85
Rot. Bonds1

About 3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile

3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile (PubChem CID 167515136) has the molecular formula C14H7F3IN and a molecular weight of 373.12 g/mol. Its IUPAC name is 3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile
PubChem CID167515136
Molecular FormulaC14H7F3IN
Molecular Weight373.12 g/mol
Exact Mass372.96
IUPAC Name3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2ccc(I)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H7F3IN/c15-14(16,17)12-6-9(8-19)5-11(7-12)10-1-3-13(18)4-2-10/h1-7H
InChIKeyAKRZLMDYTQRWQX-UHFFFAOYSA-N
XLogP4.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.12
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 165437699
3-(4-chlorophenyl)-5-(trifluoromethyl)benzonitrile
CID 122475491
4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 11381476
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 137386936
3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile
CID 165437703
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile
CID 172989985
3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile
CID 122475979
5-[9-[4-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-cyanophenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 134300579
3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-pyridin-4-ylbenzonitrile
CID 138565840
9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155218027

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile (CID 167515136) is 3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(-c2ccc(I)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is AKRZLMDYTQRWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3IN/c15-14(16,17)12-6-9(8-19)5-11(7-12)10-1-3-13(18)4-2-10/h1-7H.
What are the key properties of 3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile?
3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 373.12 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 167515136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).