1-deuterio-2-(fluoromethyl)butane

C5H11F — CID 91119246

IUPAC1-deuterio-2-(fluoromethyl)butane
SMILES[2H]CC(CC)CF
InChIInChI=1S/C5H11F/c1-3-5(2)4-6/h5H,3-4H2,1-2H3/i2D
InChIKeyHQNOCESAXBXZAY-VMNATFBRSA-N
MW91.15 g/mol
LogP2.00
Rot. Bonds3

About 1-deuterio-2-(fluoromethyl)butane

1-deuterio-2-(fluoromethyl)butane (PubChem CID 91119246) has the molecular formula C5H11F and a molecular weight of 91.15 g/mol. Its IUPAC name is 1-deuterio-2-(fluoromethyl)butane.

Molecular Properties

Compound Name1-deuterio-2-(fluoromethyl)butane
PubChem CID91119246
Molecular FormulaC5H11F
Molecular Weight91.15 g/mol
Exact Mass91.09
IUPAC Name1-deuterio-2-(fluoromethyl)butane
SMILES[2H]CC(CC)CF
InChIInChI=1S/C5H11F/c1-3-5(2)4-6/h5H,3-4H2,1-2H3/i2D
InChIKeyHQNOCESAXBXZAY-VMNATFBRSA-N
XLogP2.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.15
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-deuterio-2-(fluoromethyl)butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(deuteriomethyl)pentane
CID 58682652
1-fluoro-2,4-dimethylhexane
CID 123953899
ethane;3-methylpentane
CID 91147782
methane;3-methylpentane
CID 157218592
3-methylpentane;hydrate
CID 144914279
3-methylpentane;propane
CID 123266773
methane;3-methylpentane
CID 153359275
3-deuterio-4-methylhexane
CID 173217446
1,2,2-trifluoro-4-methylhexane
CID 145450268
7-methylnonan-3-ol
CID 64515833
1-fluorobutan-2-ol
CID 13278453
3,5-dimethylheptane;ethane
CID 172617343

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2-(fluoromethyl)butane?
The IUPAC name of 1-deuterio-2-(fluoromethyl)butane (CID 91119246) is 1-deuterio-2-(fluoromethyl)butane.
What is the SMILES notation for 1-deuterio-2-(fluoromethyl)butane?
The canonical SMILES for 1-deuterio-2-(fluoromethyl)butane is [2H]CC(CC)CF.
What is the InChIKey of 1-deuterio-2-(fluoromethyl)butane?
The InChIKey is HQNOCESAXBXZAY-VMNATFBRSA-N. The full InChI is InChI=1S/C5H11F/c1-3-5(2)4-6/h5H,3-4H2,1-2H3/i2D.
What are the key properties of 1-deuterio-2-(fluoromethyl)butane?
1-deuterio-2-(fluoromethyl)butane has a molecular weight of 91.15 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2-(fluoromethyl)butane is sourced from PubChem (CID 91119246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).