1,1,1-trifluorobutane

C4H7F3 — CID 14512801

IUPAC1,1,1-trifluorobutane
SMILESCCCC(F)(F)F
InChIInChI=1S/C4H7F3/c1-2-3-4(5,6)7/h2-3H2,1H3
InChIKeyLDRPULCXZDDSGE-UHFFFAOYSA-N
MW112.09 g/mol
LogP2.35
Rot. Bonds1

About 1,1,1-trifluorobutane

1,1,1-trifluorobutane (PubChem CID 14512801) has the molecular formula C4H7F3 and a molecular weight of 112.09 g/mol. Its IUPAC name is 1,1,1-trifluorobutane.

Molecular Properties

Compound Name1,1,1-trifluorobutane
PubChem CID14512801
Molecular FormulaC4H7F3
Molecular Weight112.09 g/mol
Exact Mass112.05
IUPAC Name1,1,1-trifluorobutane
SMILESCCCC(F)(F)F
InChIInChI=1S/C4H7F3/c1-2-3-4(5,6)7/h2-3H2,1H3
InChIKeyLDRPULCXZDDSGE-UHFFFAOYSA-N
XLogP2.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorobutane?
The IUPAC name of 1,1,1-trifluorobutane (CID 14512801) is 1,1,1-trifluorobutane.
What is the SMILES notation for 1,1,1-trifluorobutane?
The canonical SMILES for 1,1,1-trifluorobutane is CCCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluorobutane?
The InChIKey is LDRPULCXZDDSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3/c1-2-3-4(5,6)7/h2-3H2,1H3.
What are the key properties of 1,1,1-trifluorobutane?
1,1,1-trifluorobutane has a molecular weight of 112.09 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorobutane is sourced from PubChem (CID 14512801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).