2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene

C17H6F13I — CID 173054638

IUPAC2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene
SMILESFc1ccccc1-c1c(I)cc(C(F)(F)F)cc1C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H6F13I/c18-10-4-2-1-3-8(10)12-9(5-7(6-11(12)31)14(20,21)22)13(19,16(25,26)27)15(23,24)17(28,29)30/h1-6H
InChIKeyGPJWYDCLGCOMGN-UHFFFAOYSA-N
MW584.11 g/mol
LogP8.04
Rot. Bonds3

About 2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene

2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene (PubChem CID 173054638) has the molecular formula C17H6F13I and a molecular weight of 584.11 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene
PubChem CID173054638
Molecular FormulaC17H6F13I
Molecular Weight584.11 g/mol
Exact Mass583.93
IUPAC Name2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene
SMILESFc1ccccc1-c1c(I)cc(C(F)(F)F)cc1C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H6F13I/c18-10-4-2-1-3-8(10)12-9(5-7(6-11(12)31)14(20,21)22)13(19,16(25,26)27)15(23,24)17(28,29)30/h1-6H
InChIKeyGPJWYDCLGCOMGN-UHFFFAOYSA-N
XLogP8.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.11
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene
CID 173054694
1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
CID 173054680
1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-(2,2,2-trichloroethyl)-5-(trifluoromethyl)benzene
CID 173054709
1-fluoro-2-(2-fluorophenyl)-4-(trifluoromethyl)benzene
CID 46314536
1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene
CID 173059734
1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 46311910
2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 154036830
2,4-bis(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134617711
1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene
CID 90300169
1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
CID 173059309
2-(2-fluorophenyl)-4-(trifluoromethyl)pyridine
CID 175224381
2-chloro-1-iodo-3,5-bis(trifluoromethyl)benzene
CID 44891192

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene?
The IUPAC name of 2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene (CID 173054638) is 2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene is Fc1ccccc1-c1c(I)cc(C(F)(F)F)cc1C(F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene?
The InChIKey is GPJWYDCLGCOMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6F13I/c18-10-4-2-1-3-8(10)12-9(5-7(6-11(12)31)14(20,21)22)13(19,16(25,26)27)15(23,24)17(28,29)30/h1-6H.
What are the key properties of 2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene?
2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene has a molecular weight of 584.11 g/mol, XLogP of 8.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-iodo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethyl)benzene is sourced from PubChem (CID 173054638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).