1-chloro-1,1,2,2,3,3,3-heptafluoropropane;bis(1,1-dichloro-1,2,2,3,3,3-hexafluoropropane)

C9Cl5F19 — CID 22412566

IUPAC1-chloro-1,1,2,2,3,3,3-heptafluoropropane;bis(1,1-dichloro-1,2,2,3,3,3-hexafluoropropane)
SMILESFC(F)(F)C(F)(F)C(F)(Cl)Cl.FC(F)(F)C(F)(F)C(F)(Cl)Cl.FC(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/2C3Cl2F6.C3ClF7/c2*4-2(5,8)1(6,7)3(9,10)11;4-2(7,8)1(5,6)3(9,10)11
InChIKeyRMMOVMIAPABEMX-UHFFFAOYSA-N
MW646.33 g/mol
LogP9.59
Rot. Bonds3

About 1-chloro-1,1,2,2,3,3,3-heptafluoropropane;bis(1,1-dichloro-1,2,2,3,3,3-hexafluoropropane)

1-chloro-1,1,2,2,3,3,3-heptafluoropropane;bis(1,1-dichloro-1,2,2,3,3,3-hexafluoropropane) (PubChem CID 22412566) has the molecular formula C9Cl5F19 and a molecular weight of 646.33 g/mol. Its IUPAC name is 1-chloro-1,1,2,2,3,3,3-heptafluoropropane;bis(1,1-dichloro-1,2,2,3,3,3-hexafluoropropane).

Molecular Properties

Compound Name1-chloro-1,1,2,2,3,3,3-heptafluoropropane;bis(1,1-dichloro-1,2,2,3,3,3-hexafluoropropane)
PubChem CID22412566
Molecular FormulaC9Cl5F19
Molecular Weight646.33 g/mol
Exact Mass643.81
IUPAC Name1-chloro-1,1,2,2,3,3,3-heptafluoropropane;bis(1,1-dichloro-1,2,2,3,3,3-hexafluoropropane)
SMILESFC(F)(F)C(F)(F)C(F)(Cl)Cl.FC(F)(F)C(F)(F)C(F)(Cl)Cl.FC(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/2C3Cl2F6.C3ClF7/c2*4-2(5,8)1(6,7)3(9,10)11;4-2(7,8)1(5,6)3(9,10)11
InChIKeyRMMOVMIAPABEMX-UHFFFAOYSA-N
XLogP9.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.33
LogP ≤ 59.59
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

1,6-dichloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane
CID 2736851
1,1-dichloro-1,2,2,2-tetrafluoroethane;1,2-dichloro-1,1,2,2-tetrafluoroethane
CID 76970302
1,1,3-trichloro-1,2,2,3,4,4,4-heptafluorobutane
CID 154303598
dichloro(difluoro)methane;1,1-dichloro-1,2,2,2-tetrafluoroethane
CID 87764597
2-bromo-1-chloro-1,1,2,3,3,4,4,4-octafluorobutane
CID 154151123
1,2-dichloro-1,1,2,2-tetrafluoroethane
CID 6429
1,1,1,2,2,3,3,3-octafluoropropane
CID 6432
1-chloro-1,1,2,2,3,3,4,4-octafluoro-4-iodobutane
CID 11046660
1-bromo-1,1,3-trichloro-2,2,3,3-tetrafluoropropane
CID 15921925
1-chloro-1,1,2,2,2-pentafluoroethane;ethane
CID 141108517
4-chloro-1,1,1,2,2,3,3-heptafluoro-4-methylpentane
CID 154321348
1-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexane
CID 2736614

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1,2,2,3,3,3-heptafluoropropane;bis(1,1-dichloro-1,2,2,3,3,3-hexafluoropropane)?
The IUPAC name of 1-chloro-1,1,2,2,3,3,3-heptafluoropropane;bis(1,1-dichloro-1,2,2,3,3,3-hexafluoropropane) (CID 22412566) is 1-chloro-1,1,2,2,3,3,3-heptafluoropropane;bis(1,1-dichloro-1,2,2,3,3,3-hexafluoropropane).
What is the SMILES notation for 1-chloro-1,1,2,2,3,3,3-heptafluoropropane;bis(1,1-dichloro-1,2,2,3,3,3-hexafluoropropane)?
The canonical SMILES for 1-chloro-1,1,2,2,3,3,3-heptafluoropropane;bis(1,1-dichloro-1,2,2,3,3,3-hexafluoropropane) is FC(F)(F)C(F)(F)C(F)(Cl)Cl.FC(F)(F)C(F)(F)C(F)(Cl)Cl.FC(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1,2,2,3,3,3-heptafluoropropane;bis(1,1-dichloro-1,2,2,3,3,3-hexafluoropropane)?
The InChIKey is RMMOVMIAPABEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3Cl2F6.C3ClF7/c2*4-2(5,8)1(6,7)3(9,10)11;4-2(7,8)1(5,6)3(9,10)11.
What are the key properties of 1-chloro-1,1,2,2,3,3,3-heptafluoropropane;bis(1,1-dichloro-1,2,2,3,3,3-hexafluoropropane)?
1-chloro-1,1,2,2,3,3,3-heptafluoropropane;bis(1,1-dichloro-1,2,2,3,3,3-hexafluoropropane) has a molecular weight of 646.33 g/mol, XLogP of 9.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1,2,2,3,3,3-heptafluoropropane;bis(1,1-dichloro-1,2,2,3,3,3-hexafluoropropane) is sourced from PubChem (CID 22412566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).