ethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride

C27H30F28I2 — CID 157419025

IUPACethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride
SMILESC=C.CC(CC(CCCCI)CC(F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.F.FC(F)(F)C(F)(CC(CCI)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16F13I.C11H9F14I.C2H4.FH/c1-9(11(16,17)18,12(19,20)21)6-8(4-2-3-5-28)7-10(15,13(22,23)24)14(25,26)27;12-6(8(14,15)16,9(17,18)19)3-5(1-2-26)4-7(13,10(20,21)22)11(23,24)25;1-2;/h8H,2-7H2,1H3;5H,1-4H2;1-2H2;1H
InChIKeyBPEOGMSYALYDAH-UHFFFAOYSA-N
MW1140.29 g/mol
LogP15.78
Rot. Bonds14

About ethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride

ethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride (PubChem CID 157419025) has the molecular formula C27H30F28I2 and a molecular weight of 1140.29 g/mol. Its IUPAC name is ethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride.

Molecular Properties

Compound Nameethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride
PubChem CID157419025
Molecular FormulaC27H30F28I2
Molecular Weight1140.29 g/mol
Exact Mass1140.00
IUPAC Nameethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride
SMILESC=C.CC(CC(CCCCI)CC(F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.F.FC(F)(F)C(F)(CC(CCI)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16F13I.C11H9F14I.C2H4.FH/c1-9(11(16,17)18,12(19,20)21)6-8(4-2-3-5-28)7-10(15,13(22,23)24)14(25,26)27;12-6(8(14,15)16,9(17,18)19)3-5(1-2-26)4-7(13,10(20,21)22)11(23,24)25;1-2;/h8H,2-7H2,1H3;5H,1-4H2;1-2H2;1H
InChIKeyBPEOGMSYALYDAH-UHFFFAOYSA-N
XLogP15.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001140.29
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride with MolForge

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Related Compounds

4-(2,2-difluoropropyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octane
CID 58901248
1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol
CID 87159417
6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate
CID 162540797
1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride
CID 171932751
1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane
CID 87159374
6,7,7,7-tetrafluoro-4-(2-fluoro-2-methylpropyl)-6-(trifluoromethyl)hept-1-ene
CID 58901154
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)decane
CID 14417679
7-(4-iodobutyl)tridecane
CID 155905887
2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane
CID 89292902
1,1,1-trifluoro-5-(2-iodoethyl)-2-(trifluoromethyl)octane
CID 154402207
10-iodo-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
CID 142045753
1-iodo-21-methyldocosane
CID 140840720

Frequently Asked Questions

What is the IUPAC name of ethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride?
The IUPAC name of ethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride (CID 157419025) is ethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride.
What is the SMILES notation for ethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride?
The canonical SMILES for ethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride is C=C.CC(CC(CCCCI)CC(F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.F.FC(F)(F)C(F)(CC(CCI)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride?
The InChIKey is BPEOGMSYALYDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F13I.C11H9F14I.C2H4.FH/c1-9(11(16,17)18,12(19,20)21)6-8(4-2-3-5-28)7-10(15,13(22,23)24)14(25,26)27;12-6(8(14,15)16,9(17,18)19)3-5(1-2-26)4-7(13,10(20,21)22)11(23,24)25;1-2;/h8H,2-7H2,1H3;5H,1-4H2;1-2H2;1H.
What are the key properties of ethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride?
ethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride has a molecular weight of 1140.29 g/mol, XLogP of 15.78, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride is sourced from PubChem (CID 157419025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).