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

C7H7F9O — CID 14091758

IUPAC1,1,1-trifluoro-4-methoxy-2,2-bis(trifluoromethyl)butane
SMILESCOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H7F9O/c1-17-3-2-4(5(8,9)10,6(11,12)13)7(14,15)16/h2-3H2,1H3
InChIKeyLUTCPWJLSYHHHM-UHFFFAOYSA-N
MW278.11 g/mol
LogP3.70
Rot. Bonds3

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

1,1,1-trifluoro-4-methoxy-2,2-bis(trifluoromethyl)butane (PubChem CID 14091758) has the molecular formula C7H7F9O and a molecular weight of 278.11 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methoxy-2,2-bis(trifluoromethyl)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methoxy-2,2-bis(trifluoromethyl)butane
PubChem CID14091758
Molecular FormulaC7H7F9O
Molecular Weight278.11 g/mol
Exact Mass278.04
IUPAC Name1,1,1-trifluoro-4-methoxy-2,2-bis(trifluoromethyl)butane
SMILESCOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H7F9O/c1-17-3-2-4(5(8,9)10,6(11,12)13)7(14,15)16/h2-3H2,1H3
InChIKeyLUTCPWJLSYHHHM-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methoxy-2,2-bis(trifluoromethyl)butane?
The IUPAC name of 1,1,1-trifluoro-4-methoxy-2,2-bis(trifluoromethyl)butane (CID 14091758) is 1,1,1-trifluoro-4-methoxy-2,2-bis(trifluoromethyl)butane.
What is the SMILES notation for 1,1,1-trifluoro-4-methoxy-2,2-bis(trifluoromethyl)butane?
The canonical SMILES for 1,1,1-trifluoro-4-methoxy-2,2-bis(trifluoromethyl)butane is COCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methoxy-2,2-bis(trifluoromethyl)butane?
The InChIKey is LUTCPWJLSYHHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F9O/c1-17-3-2-4(5(8,9)10,6(11,12)13)7(14,15)16/h2-3H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-methoxy-2,2-bis(trifluoromethyl)butane?
1,1,1-trifluoro-4-methoxy-2,2-bis(trifluoromethyl)butane has a molecular weight of 278.11 g/mol, XLogP of 3.70, 3 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-methoxy-2,2-bis(trifluoromethyl)butane is sourced from PubChem (CID 14091758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).