(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene

C18H12F9I — CID 151788080

IUPAC(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H12F9I/c19-15(20,16(21,22)17(23,24)18(25,26)27)11-14(28,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyRWAOFJLFEKWBET-UHFFFAOYSA-N
MW526.18 g/mol
LogP7.22
Rot. Bonds6

About (3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene

(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene (PubChem CID 151788080) has the molecular formula C18H12F9I and a molecular weight of 526.18 g/mol. Its IUPAC name is (3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene.

Molecular Properties

Compound Name(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene
PubChem CID151788080
Molecular FormulaC18H12F9I
Molecular Weight526.18 g/mol
Exact Mass525.98
IUPAC Name(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H12F9I/c19-15(20,16(21,22)17(23,24)18(25,26)27)11-14(28,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyRWAOFJLFEKWBET-UHFFFAOYSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.18
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene
CID 153324331
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765058
(1,2,2,3,3,4,4,4-octafluoro-1-phenylbutyl)benzene
CID 139761767
(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluoro-1,1-diphenyldecyl)phosphane
CID 87504522
1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
CID 162348335
1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
CID 162347445
1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane
CID 153324351
1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765217
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(4-propan-2-yloxyphenyl)octan-1-ol
CID 162347980
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol
CID 162348113
(1,1,2,2,3,3-hexafluoro-3-iodopropyl)benzene
CID 163925016
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodo-10-methylundecane
CID 151423454

Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene?
The IUPAC name of (3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene (CID 151788080) is (3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene.
What is the SMILES notation for (3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene?
The canonical SMILES for (3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene?
The InChIKey is RWAOFJLFEKWBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F9I/c19-15(20,16(21,22)17(23,24)18(25,26)27)11-14(28,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of (3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene?
(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene has a molecular weight of 526.18 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,6,6,6-nonafluoro-1-iodo-1-phenylhexyl)benzene is sourced from PubChem (CID 151788080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).