1,1,1-trifluoro-4,4-dimethyl-2-[5,5,5-trifluoro-2-methyl-4-(trifluoromethoxy)pentan-2-yl]oxypentane

C14H21F9O2 — CID 142051950

IUPAC1,1,1-trifluoro-4,4-dimethyl-2-[5,5,5-trifluoro-2-methyl-4-(trifluoromethoxy)pentan-2-yl]oxypentane
SMILESCC(C)(C)CC(OC(C)(C)CC(OC(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H21F9O2/c1-10(2,3)6-8(12(15,16)17)24-11(4,5)7-9(13(18,19)20)25-14(21,22)23/h8-9H,6-7H2,1-5H3
InChIKeyPMDBPQPAGWXRND-UHFFFAOYSA-N
MW392.30 g/mol
LogP6.01
Rot. Bonds6

About 1,1,1-trifluoro-4,4-dimethyl-2-[5,5,5-trifluoro-2-methyl-4-(trifluoromethoxy)pentan-2-yl]oxypentane

1,1,1-trifluoro-4,4-dimethyl-2-[5,5,5-trifluoro-2-methyl-4-(trifluoromethoxy)pentan-2-yl]oxypentane (PubChem CID 142051950) has the molecular formula C14H21F9O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-4,4-dimethyl-2-[5,5,5-trifluoro-2-methyl-4-(trifluoromethoxy)pentan-2-yl]oxypentane.

Molecular Properties

Compound Name1,1,1-trifluoro-4,4-dimethyl-2-[5,5,5-trifluoro-2-methyl-4-(trifluoromethoxy)pentan-2-yl]oxypentane
PubChem CID142051950
Molecular FormulaC14H21F9O2
Molecular Weight392.30 g/mol
Exact Mass392.14
IUPAC Name1,1,1-trifluoro-4,4-dimethyl-2-[5,5,5-trifluoro-2-methyl-4-(trifluoromethoxy)pentan-2-yl]oxypentane
SMILESCC(C)(C)CC(OC(C)(C)CC(OC(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H21F9O2/c1-10(2,3)6-8(12(15,16)17)24-11(4,5)7-9(13(18,19)20)25-14(21,22)23/h8-9H,6-7H2,1-5H3
InChIKeyPMDBPQPAGWXRND-UHFFFAOYSA-N
XLogP6.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4,4-dimethyl-2-[5,5,5-trifluoro-2-methyl-4-(trifluoromethoxy)pentan-2-yl]oxypentane?
The IUPAC name of 1,1,1-trifluoro-4,4-dimethyl-2-[5,5,5-trifluoro-2-methyl-4-(trifluoromethoxy)pentan-2-yl]oxypentane (CID 142051950) is 1,1,1-trifluoro-4,4-dimethyl-2-[5,5,5-trifluoro-2-methyl-4-(trifluoromethoxy)pentan-2-yl]oxypentane.
What is the SMILES notation for 1,1,1-trifluoro-4,4-dimethyl-2-[5,5,5-trifluoro-2-methyl-4-(trifluoromethoxy)pentan-2-yl]oxypentane?
The canonical SMILES for 1,1,1-trifluoro-4,4-dimethyl-2-[5,5,5-trifluoro-2-methyl-4-(trifluoromethoxy)pentan-2-yl]oxypentane is CC(C)(C)CC(OC(C)(C)CC(OC(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4,4-dimethyl-2-[5,5,5-trifluoro-2-methyl-4-(trifluoromethoxy)pentan-2-yl]oxypentane?
The InChIKey is PMDBPQPAGWXRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F9O2/c1-10(2,3)6-8(12(15,16)17)24-11(4,5)7-9(13(18,19)20)25-14(21,22)23/h8-9H,6-7H2,1-5H3.
What are the key properties of 1,1,1-trifluoro-4,4-dimethyl-2-[5,5,5-trifluoro-2-methyl-4-(trifluoromethoxy)pentan-2-yl]oxypentane?
1,1,1-trifluoro-4,4-dimethyl-2-[5,5,5-trifluoro-2-methyl-4-(trifluoromethoxy)pentan-2-yl]oxypentane has a molecular weight of 392.30 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4,4-dimethyl-2-[5,5,5-trifluoro-2-methyl-4-(trifluoromethoxy)pentan-2-yl]oxypentane is sourced from PubChem (CID 142051950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).