3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride

C28H24F28O8 — CID 159928769

IUPAC3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride
SMILESO=C(F)C(CF)(CF)CF.O=C(F)C1(F)C(F)(F)C(F)(C(=O)F)C(F)(F)C(F)(C(=O)F)C1(F)F.OCC(CF)(CF)CF.OCC1(F)C(F)(F)C(F)(CO)C(F)(F)C(F)(CO)C1(F)F
InChIInChI=1S/C9F12O3.C9H9F9O3.C5H6F4O.C5H9F3O/c10-1(22)4(13)7(16,17)5(14,2(11)23)9(20,21)6(15,3(12)24)8(4,18)19;10-4(1-19)7(13,14)5(11,2-20)9(17,18)6(12,3-21)8(4,15)16;6-1-5(2-7,3-8)4(9)10;6-1-5(2-7,3-8)4-9/h;19-21H,1-3H2;1-3H2;9H,1-4H2
InChIKeyNZJBXTUGIUTCSF-UHFFFAOYSA-N
MW1020.44 g/mol
LogP5.78
Rot. Bonds14

About 3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride

3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride (PubChem CID 159928769) has the molecular formula C28H24F28O8 and a molecular weight of 1020.44 g/mol. Its IUPAC name is 3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride.

Molecular Properties

Compound Name3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride
PubChem CID159928769
Molecular FormulaC28H24F28O8
Molecular Weight1020.44 g/mol
Exact Mass1020.10
IUPAC Name3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride
SMILESO=C(F)C(CF)(CF)CF.O=C(F)C1(F)C(F)(F)C(F)(C(=O)F)C(F)(F)C(F)(C(=O)F)C1(F)F.OCC(CF)(CF)CF.OCC1(F)C(F)(F)C(F)(CO)C(F)(F)C(F)(CO)C1(F)F
InChIInChI=1S/C9F12O3.C9H9F9O3.C5H6F4O.C5H9F3O/c10-1(22)4(13)7(16,17)5(14,2(11)23)9(20,21)6(15,3(12)24)8(4,18)19;10-4(1-19)7(13,14)5(11,2-20)9(17,18)6(12,3-21)8(4,15)16;6-1-5(2-7,3-8)4(9)10;6-1-5(2-7,3-8)4-9/h;19-21H,1-3H2;1-3H2;9H,1-4H2
InChIKeyNZJBXTUGIUTCSF-UHFFFAOYSA-N
XLogP5.78
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.44
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride with MolForge

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Related Compounds

2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 157283280
3-bromo-2,2-bis(bromomethyl)propan-1-ol
CID 15206
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-fluoroprop-2-enoic acid)
CID 173295517
2,2-bis(hydroxymethyl)propane-1,3-diol;2-fluoroprop-2-enoic acid
CID 88836641
2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1,1-dicarbonyl fluoride
CID 88638074
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)acetic acid
CID 19895197
acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol
CID 173449668
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
CID 173039595
3,3-bis(hydroxymethyl)pentanedioic acid
CID 19985419
carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 174825225
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride?
The IUPAC name of 3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride (CID 159928769) is 3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride.
What is the SMILES notation for 3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride?
The canonical SMILES for 3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride is O=C(F)C(CF)(CF)CF.O=C(F)C1(F)C(F)(F)C(F)(C(=O)F)C(F)(F)C(F)(C(=O)F)C1(F)F.OCC(CF)(CF)CF.OCC1(F)C(F)(F)C(F)(CO)C(F)(F)C(F)(CO)C1(F)F.
What is the InChIKey of 3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride?
The InChIKey is NZJBXTUGIUTCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F12O3.C9H9F9O3.C5H6F4O.C5H9F3O/c10-1(22)4(13)7(16,17)5(14,2(11)23)9(20,21)6(15,3(12)24)8(4,18)19;10-4(1-19)7(13,14)5(11,2-20)9(17,18)6(12,3-21)8(4,15)16;6-1-5(2-7,3-8)4(9)10;6-1-5(2-7,3-8)4-9/h;19-21H,1-3H2;1-3H2;9H,1-4H2.
What are the key properties of 3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride?
3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride has a molecular weight of 1020.44 g/mol, XLogP of 5.78, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride is sourced from PubChem (CID 159928769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).