4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile

C18H6F12IN — CID 173054636

IUPAC4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(I)cc(C(F)(F)C(F)(F)F)cc2C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H6F12IN/c19-14(16(22,23)24,17(25,26)27)11-5-10(15(20,21)18(28,29)30)6-12(31)13(11)9-3-1-8(7-32)2-4-9/h1-6H
InChIKeyBRZGXXGAVURDBK-UHFFFAOYSA-N
MW591.13 g/mol
LogP7.77
Rot. Bonds3

About 4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile

4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile (PubChem CID 173054636) has the molecular formula C18H6F12IN and a molecular weight of 591.13 g/mol. Its IUPAC name is 4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile
PubChem CID173054636
Molecular FormulaC18H6F12IN
Molecular Weight591.13 g/mol
Exact Mass590.94
IUPAC Name4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(I)cc(C(F)(F)C(F)(F)F)cc2C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H6F12IN/c19-14(16(22,23)24,17(25,26)27)11-5-10(15(20,21)18(28,29)30)6-12(31)13(11)9-3-1-8(7-32)2-4-9/h1-6H
InChIKeyBRZGXXGAVURDBK-UHFFFAOYSA-N
XLogP7.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.13
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile
CID 173059654
4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 11381476
4-[4-[[4-(4-cyano-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile
CID 134365864
4-[3-(trifluoromethyl)naphthalen-2-yl]benzonitrile
CID 165178293
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
CID 139144298
4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile
CID 139653198
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
azane;benzene-1,4-dicarbonitrile
CID 174336566
2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene
CID 173054638
3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile
CID 167515136
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-(1,1-difluoroethyl)benzonitrile
CID 67181521

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile?
The IUPAC name of 4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile (CID 173054636) is 4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile is N#Cc1ccc(-c2c(I)cc(C(F)(F)C(F)(F)F)cc2C(F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile?
The InChIKey is BRZGXXGAVURDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F12IN/c19-14(16(22,23)24,17(25,26)27)11-5-10(15(20,21)18(28,29)30)6-12(31)13(11)9-3-1-8(7-32)2-4-9/h1-6H.
What are the key properties of 4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile?
4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile has a molecular weight of 591.13 g/mol, XLogP of 7.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile is sourced from PubChem (CID 173054636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).