(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate

C4ClF7O2 — CID 154335503

IUPAC(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate
SMILESO=C(F)OC(Cl)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4ClF7O2/c5-2(3(7,8)9,4(10,11)12)14-1(6)13
InChIKeyCWWFGRLVTFOIBF-UHFFFAOYSA-N
MW248.48 g/mol
LogP3.15
Rot. Bonds1

About (2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate

(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate (PubChem CID 154335503) has the molecular formula C4ClF7O2 and a molecular weight of 248.48 g/mol. Its IUPAC name is (2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate.

Molecular Properties

Compound Name(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate
PubChem CID154335503
Molecular FormulaC4ClF7O2
Molecular Weight248.48 g/mol
Exact Mass247.95
IUPAC Name(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate
SMILESO=C(F)OC(Cl)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4ClF7O2/c5-2(3(7,8)9,4(10,11)12)14-1(6)13
InChIKeyCWWFGRLVTFOIBF-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] carbonofluoridate
CID 87267388
trifluoromethyl carbonofluoridate
CID 541789
[1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate
CID 172810200
(2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate
CID 23236291
bis(trifluoromethyl) oxalate
CID 71350742
3-chloro-2,2,3,4,4,4-hexafluorobutanoyl fluoride
CID 12060804
methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate
CID 15051033
1,1,1,2-tetrafluoropropan-2-yl 2,3,3-trifluoroprop-2-enoate
CID 87871976
(3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate
CID 15655236
bis(2-chloropropan-2-yl) carbonate
CID 88655151
methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 13024469
1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate
CID 173484159

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate?
The IUPAC name of (2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate (CID 154335503) is (2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate.
What is the SMILES notation for (2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate?
The canonical SMILES for (2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate is O=C(F)OC(Cl)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate?
The InChIKey is CWWFGRLVTFOIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4ClF7O2/c5-2(3(7,8)9,4(10,11)12)14-1(6)13.
What are the key properties of (2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate?
(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate has a molecular weight of 248.48 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate is sourced from PubChem (CID 154335503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).