1,1,1,2,2,3,3,5,5,5-decafluoro-4-propan-2-yloxy-4-(trifluoromethyl)pentane

C9H7F13O — CID 19761957

IUPAC1,1,1,2,2,3,3,5,5,5-decafluoro-4-propan-2-yloxy-4-(trifluoromethyl)pentane
SMILESCC(C)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13O/c1-3(2)23-4(7(14,15)16,8(17,18)19)5(10,11)6(12,13)9(20,21)22/h3H,1-2H3
InChIKeyZKZSRJQUALIKMC-UHFFFAOYSA-N
MW378.13 g/mol
LogP5.11
Rot. Bonds4

About 1,1,1,2,2,3,3,5,5,5-decafluoro-4-propan-2-yloxy-4-(trifluoromethyl)pentane

1,1,1,2,2,3,3,5,5,5-decafluoro-4-propan-2-yloxy-4-(trifluoromethyl)pentane (PubChem CID 19761957) has the molecular formula C9H7F13O and a molecular weight of 378.13 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,5,5,5-decafluoro-4-propan-2-yloxy-4-(trifluoromethyl)pentane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,5,5,5-decafluoro-4-propan-2-yloxy-4-(trifluoromethyl)pentane
PubChem CID19761957
Molecular FormulaC9H7F13O
Molecular Weight378.13 g/mol
Exact Mass378.03
IUPAC Name1,1,1,2,2,3,3,5,5,5-decafluoro-4-propan-2-yloxy-4-(trifluoromethyl)pentane
SMILESCC(C)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13O/c1-3(2)23-4(7(14,15)16,8(17,18)19)5(10,11)6(12,13)9(20,21)22/h3H,1-2H3
InChIKeyZKZSRJQUALIKMC-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.13
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,5,5,5-decafluoro-4-propan-2-yloxy-4-(trifluoromethyl)pentane?
The IUPAC name of 1,1,1,2,2,3,3,5,5,5-decafluoro-4-propan-2-yloxy-4-(trifluoromethyl)pentane (CID 19761957) is 1,1,1,2,2,3,3,5,5,5-decafluoro-4-propan-2-yloxy-4-(trifluoromethyl)pentane.
What is the SMILES notation for 1,1,1,2,2,3,3,5,5,5-decafluoro-4-propan-2-yloxy-4-(trifluoromethyl)pentane?
The canonical SMILES for 1,1,1,2,2,3,3,5,5,5-decafluoro-4-propan-2-yloxy-4-(trifluoromethyl)pentane is CC(C)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,5,5,5-decafluoro-4-propan-2-yloxy-4-(trifluoromethyl)pentane?
The InChIKey is ZKZSRJQUALIKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F13O/c1-3(2)23-4(7(14,15)16,8(17,18)19)5(10,11)6(12,13)9(20,21)22/h3H,1-2H3.
What are the key properties of 1,1,1,2,2,3,3,5,5,5-decafluoro-4-propan-2-yloxy-4-(trifluoromethyl)pentane?
1,1,1,2,2,3,3,5,5,5-decafluoro-4-propan-2-yloxy-4-(trifluoromethyl)pentane has a molecular weight of 378.13 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,5,5,5-decafluoro-4-propan-2-yloxy-4-(trifluoromethyl)pentane is sourced from PubChem (CID 19761957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).