1-chloro-4-(4-chloro-3,3,4-trifluorobutoxy)-1,2,2-trifluorobutane

C8H10Cl2F6O — CID 88789393

IUPAC1-chloro-4-(4-chloro-3,3,4-trifluorobutoxy)-1,2,2-trifluorobutane
SMILESFC(Cl)C(F)(F)CCOCCC(F)(F)C(F)Cl
InChIInChI=1S/C8H10Cl2F6O/c9-5(11)7(13,14)1-3-17-4-2-8(15,16)6(10)12/h5-6H,1-4H2
InChIKeyCXGIFGQGGHLHAZ-UHFFFAOYSA-N
MW307.06 g/mol
LogP4.12
Rot. Bonds8

About 1-chloro-4-(4-chloro-3,3,4-trifluorobutoxy)-1,2,2-trifluorobutane

1-chloro-4-(4-chloro-3,3,4-trifluorobutoxy)-1,2,2-trifluorobutane (PubChem CID 88789393) has the molecular formula C8H10Cl2F6O and a molecular weight of 307.06 g/mol. Its IUPAC name is 1-chloro-4-(4-chloro-3,3,4-trifluorobutoxy)-1,2,2-trifluorobutane.

Molecular Properties

Compound Name1-chloro-4-(4-chloro-3,3,4-trifluorobutoxy)-1,2,2-trifluorobutane
PubChem CID88789393
Molecular FormulaC8H10Cl2F6O
Molecular Weight307.06 g/mol
Exact Mass306.00
IUPAC Name1-chloro-4-(4-chloro-3,3,4-trifluorobutoxy)-1,2,2-trifluorobutane
SMILESFC(Cl)C(F)(F)CCOCCC(F)(F)C(F)Cl
InChIInChI=1S/C8H10Cl2F6O/c9-5(11)7(13,14)1-3-17-4-2-8(15,16)6(10)12/h5-6H,1-4H2
InChIKeyCXGIFGQGGHLHAZ-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.06
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Butoxy-2,2,4-trichloro-1,1,1-trifluorobutane
CID 14797082
1,1-Difluoro-2,2-dichloroethylethyl ether
CID 129772505
1-Chloro-4-(2,2,3,3-tetrafluoropropoxy)butane
CID 13748154
3-(2,2,3,3,4,4,4-Heptafluorobutoxy)propyl chloride
CID 21225311
1-Chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane
CID 21225365
4-Chloro-3-(1-chloro-3,4,4,4-tetrafluorobutan-2-yl)oxy-1,1,1,2-tetrafluorobutane
CID 21511540
1,1,1-Trifluoro-4-(1,3,3-trichloropropoxy)butane
CID 23044768
4-Butoxy-2,4,4-trichloro-1,1,1-trifluorobutane
CID 54329741
4-Chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane
CID 57017093
1-Chloro-3-(3-chloro-2,2,3-trifluoropropoxy)-1,2,2-trifluoropropane
CID 57245569
1-Chloro-4-(2,2,2-trifluoroethoxy)butane
CID 61749225
4-Chloro-3-(1-chloro-3,3,4-trifluorobutan-2-yl)oxy-1,2,2-trifluorobutane
CID 77134709

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-chloro-3,3,4-trifluorobutoxy)-1,2,2-trifluorobutane?
The IUPAC name of 1-chloro-4-(4-chloro-3,3,4-trifluorobutoxy)-1,2,2-trifluorobutane (CID 88789393) is 1-chloro-4-(4-chloro-3,3,4-trifluorobutoxy)-1,2,2-trifluorobutane.
What is the SMILES notation for 1-chloro-4-(4-chloro-3,3,4-trifluorobutoxy)-1,2,2-trifluorobutane?
The canonical SMILES for 1-chloro-4-(4-chloro-3,3,4-trifluorobutoxy)-1,2,2-trifluorobutane is FC(Cl)C(F)(F)CCOCCC(F)(F)C(F)Cl.
What is the InChIKey of 1-chloro-4-(4-chloro-3,3,4-trifluorobutoxy)-1,2,2-trifluorobutane?
The InChIKey is CXGIFGQGGHLHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2F6O/c9-5(11)7(13,14)1-3-17-4-2-8(15,16)6(10)12/h5-6H,1-4H2.
What are the key properties of 1-chloro-4-(4-chloro-3,3,4-trifluorobutoxy)-1,2,2-trifluorobutane?
1-chloro-4-(4-chloro-3,3,4-trifluorobutoxy)-1,2,2-trifluorobutane has a molecular weight of 307.06 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-chloro-3,3,4-trifluorobutoxy)-1,2,2-trifluorobutane is sourced from PubChem (CID 88789393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).