1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane

C11H15F9O — CID 172565145

IUPAC1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane
SMILESCCCCCOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H15F9O/c1-2-3-4-6-21-7-5-8(9(12,13)14,10(15,16)17)11(18,19)20/h2-7H2,1H3
InChIKeyWKMFDCBFVOKVKC-UHFFFAOYSA-N
MW334.22 g/mol
LogP5.26
Rot. Bonds7

About 1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane

1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane (PubChem CID 172565145) has the molecular formula C11H15F9O and a molecular weight of 334.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane
PubChem CID172565145
Molecular FormulaC11H15F9O
Molecular Weight334.22 g/mol
Exact Mass334.10
IUPAC Name1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane
SMILESCCCCCOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H15F9O/c1-2-3-4-6-21-7-5-8(9(12,13)14,10(15,16)17)11(18,19)20/h2-7H2,1H3
InChIKeyWKMFDCBFVOKVKC-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.22
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoro-1-pentoxypentane
CID 175614037
1-(7,7,8,8,8-pentafluorooctoxy)dodecane
CID 122503667
1-butoxy-5-(3,3,3-trifluoropropoxy)pentane
CID 59366555
1-(4,4,4-trifluorobutoxy)heptane
CID 54323453
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-octoxydodecane
CID 18787826
1-butoxy-3,3-difluorobutane
CID 175614029
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane?
The IUPAC name of 1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane (CID 172565145) is 1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane.
What is the SMILES notation for 1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane?
The canonical SMILES for 1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane is CCCCCOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane?
The InChIKey is WKMFDCBFVOKVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F9O/c1-2-3-4-6-21-7-5-8(9(12,13)14,10(15,16)17)11(18,19)20/h2-7H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane?
1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane has a molecular weight of 334.22 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane is sourced from PubChem (CID 172565145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).