4,5,5,6,6,7,7,7-octafluoro-2-iodo-3-(trifluoromethyl)heptanoic acid

C8H4F11IO2 — CID 151348813

IUPAC4,5,5,6,6,7,7,7-octafluoro-2-iodo-3-(trifluoromethyl)heptanoic acid
SMILESO=C(O)C(I)C(C(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4F11IO2/c9-3(1(6(12,13)14)2(20)4(21)22)5(10,11)7(15,16)8(17,18)19/h1-3H,(H,21,22)
InChIKeyOMAZIAKTCPEECC-UHFFFAOYSA-N
MW468.00 g/mol
LogP4.22
Rot. Bonds5

About 4,5,5,6,6,7,7,7-octafluoro-2-iodo-3-(trifluoromethyl)heptanoic acid

4,5,5,6,6,7,7,7-octafluoro-2-iodo-3-(trifluoromethyl)heptanoic acid (PubChem CID 151348813) has the molecular formula C8H4F11IO2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 4,5,5,6,6,7,7,7-octafluoro-2-iodo-3-(trifluoromethyl)heptanoic acid.

Molecular Properties

Compound Name4,5,5,6,6,7,7,7-octafluoro-2-iodo-3-(trifluoromethyl)heptanoic acid
PubChem CID151348813
Molecular FormulaC8H4F11IO2
Molecular Weight468.00 g/mol
Exact Mass467.91
IUPAC Name4,5,5,6,6,7,7,7-octafluoro-2-iodo-3-(trifluoromethyl)heptanoic acid
SMILESO=C(O)C(I)C(C(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4F11IO2/c9-3(1(6(12,13)14)2(20)4(21)22)5(10,11)7(15,16)8(17,18)19/h1-3H,(H,21,22)
InChIKeyOMAZIAKTCPEECC-UHFFFAOYSA-N
XLogP4.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

ethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate
CID 153324195
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)propanedioic acid
CID 21282521
1,1,1,2,2,3,3,4,5,5,6,6-dodecafluoro-6-iodohexane
CID 88645116
1,1,1,2,2,3,3,4,4,5,5,6,7,8,8,8-hexadecafluorooctane
CID 21256020
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-methylidenedecanoic acid
CID 87141883
3,3,4,4,5,5,5-heptafluoro-2-hydroxy-1-phenylpentan-1-one
CID 101051486
1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecan-1-ol
CID 175326600
4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid
CID 89253061
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate
CID 21087786
3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid
CID 163324510
(2R,5R)-2-amino-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctanoic acid
CID 44512711
1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid
CID 134206529

Frequently Asked Questions

What is the IUPAC name of 4,5,5,6,6,7,7,7-octafluoro-2-iodo-3-(trifluoromethyl)heptanoic acid?
The IUPAC name of 4,5,5,6,6,7,7,7-octafluoro-2-iodo-3-(trifluoromethyl)heptanoic acid (CID 151348813) is 4,5,5,6,6,7,7,7-octafluoro-2-iodo-3-(trifluoromethyl)heptanoic acid.
What is the SMILES notation for 4,5,5,6,6,7,7,7-octafluoro-2-iodo-3-(trifluoromethyl)heptanoic acid?
The canonical SMILES for 4,5,5,6,6,7,7,7-octafluoro-2-iodo-3-(trifluoromethyl)heptanoic acid is O=C(O)C(I)C(C(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,5,5,6,6,7,7,7-octafluoro-2-iodo-3-(trifluoromethyl)heptanoic acid?
The InChIKey is OMAZIAKTCPEECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F11IO2/c9-3(1(6(12,13)14)2(20)4(21)22)5(10,11)7(15,16)8(17,18)19/h1-3H,(H,21,22).
What are the key properties of 4,5,5,6,6,7,7,7-octafluoro-2-iodo-3-(trifluoromethyl)heptanoic acid?
4,5,5,6,6,7,7,7-octafluoro-2-iodo-3-(trifluoromethyl)heptanoic acid has a molecular weight of 468.00 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5,6,6,7,7,7-octafluoro-2-iodo-3-(trifluoromethyl)heptanoic acid is sourced from PubChem (CID 151348813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).