4-chloro-1,1,1,3,3,4,4-heptafluorobutan-2-one

C4ClF7O — CID 15033854

IUPAC4-chloro-1,1,1,3,3,4,4-heptafluorobutan-2-one
SMILESO=C(C(F)(F)F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C4ClF7O/c5-4(11,12)2(6,7)1(13)3(8,9)10
InChIKeySRSZHCCINADCSP-UHFFFAOYSA-N
MW232.48 g/mol
LogP2.58
Rot. Bonds2

About 4-chloro-1,1,1,3,3,4,4-heptafluorobutan-2-one

4-chloro-1,1,1,3,3,4,4-heptafluorobutan-2-one (PubChem CID 15033854) has the molecular formula C4ClF7O and a molecular weight of 232.48 g/mol. Its IUPAC name is 4-chloro-1,1,1,3,3,4,4-heptafluorobutan-2-one.

Molecular Properties

Compound Name4-chloro-1,1,1,3,3,4,4-heptafluorobutan-2-one
PubChem CID15033854
Molecular FormulaC4ClF7O
Molecular Weight232.48 g/mol
Exact Mass231.95
IUPAC Name4-chloro-1,1,1,3,3,4,4-heptafluorobutan-2-one
SMILESO=C(C(F)(F)F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C4ClF7O/c5-4(11,12)2(6,7)1(13)3(8,9)10
InChIKeySRSZHCCINADCSP-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.48
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Chloroheptafluoro-2-butanone
CID 15564851
1,1,1-Trichloro-3,3,4,4,4-pentafluorobutan-2-one
CID 15916237
1,1-Dichloro-1,3,3,4,4,4-hexafluorobutan-2-one
CID 15916242
1-Chloro-1,1,3,3,4,4,5,5,5-nonafluoropentan-2-one
CID 11822120
1,3-Dichloro-1,1,3,4,4,4-hexafluorobutan-2-one
CID 15033861
1-Chloro-1,1,3,3,4,4,4-heptafluorobutan-2-one
CID 15916236
1-Chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one
CID 22450961
4-Chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride
CID 15564861
1,5-Dichloro-1,1,2,2,4,4,5,5-octafluoropentan-3-one
CID 154186214
3-Chloro-2,2,3,4,4-pentafluorocyclobutan-1-one
CID 160731078

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,1,1,3,3,4,4-heptafluorobutan-2-one?
The IUPAC name of 4-chloro-1,1,1,3,3,4,4-heptafluorobutan-2-one (CID 15033854) is 4-chloro-1,1,1,3,3,4,4-heptafluorobutan-2-one.
What is the SMILES notation for 4-chloro-1,1,1,3,3,4,4-heptafluorobutan-2-one?
The canonical SMILES for 4-chloro-1,1,1,3,3,4,4-heptafluorobutan-2-one is O=C(C(F)(F)F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 4-chloro-1,1,1,3,3,4,4-heptafluorobutan-2-one?
The InChIKey is SRSZHCCINADCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4ClF7O/c5-4(11,12)2(6,7)1(13)3(8,9)10.
What are the key properties of 4-chloro-1,1,1,3,3,4,4-heptafluorobutan-2-one?
4-chloro-1,1,1,3,3,4,4-heptafluorobutan-2-one has a molecular weight of 232.48 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1,1,3,3,4,4-heptafluorobutan-2-one is sourced from PubChem (CID 15033854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).