4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane

C6H6ClF7 — CID 154321348

IUPAC4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane
SMILESCC(C)(Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6ClF7/c1-3(2,7)4(8,9)5(10,11)6(12,13)14/h1-2H3
InChIKeyDLCBBWJQLMRVSV-UHFFFAOYSA-N
MW246.55 g/mol
LogP3.84
Rot. Bonds2

About 4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane

4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane (PubChem CID 154321348) has the molecular formula C6H6ClF7 and a molecular weight of 246.55 g/mol. Its IUPAC name is 4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane.

Molecular Properties

Compound Name4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane
PubChem CID154321348
Molecular FormulaC6H6ClF7
Molecular Weight246.55 g/mol
Exact Mass246.00
IUPAC Name4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane
SMILESCC(C)(Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6ClF7/c1-3(2,7)4(8,9)5(10,11)6(12,13)14/h1-2H3
InChIKeyDLCBBWJQLMRVSV-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.55
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
2-chloro-1,1,1,2-tetrafluoropropane;hydrofluoride
CID 160580359
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-2-methylnonan-2-amine
CID 87970536
1-chloro-1,1-difluoroethane;hydrate
CID 22410972
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CID 172708323
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol
CID 14007658

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane?
The IUPAC name of 4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane (CID 154321348) is 4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane.
What is the SMILES notation for 4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane?
The canonical SMILES for 4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane is CC(C)(Cl)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane?
The InChIKey is DLCBBWJQLMRVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF7/c1-3(2,7)4(8,9)5(10,11)6(12,13)14/h1-2H3.
What are the key properties of 4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane?
4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane has a molecular weight of 246.55 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane is sourced from PubChem (CID 154321348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).