(3S)-2-bromo-3-(trifluoromethoxy)butane

C5H8BrF3O — CID 155422013

IUPAC(3S)-2-bromo-3-(trifluoromethoxy)butane
SMILESCC(Br)[C@H](C)OC(F)(F)F
InChIInChI=1S/C5H8BrF3O/c1-3(6)4(2)10-5(7,8)9/h3-4H,1-2H3/t3?,4-/m0/s1
InChIKeyZGTNIIPZHKSVBZ-BKLSDQPFSA-N
MW221.02 g/mol
LogP2.69
Rot. Bonds2

About (3S)-2-bromo-3-(trifluoromethoxy)butane

(3S)-2-bromo-3-(trifluoromethoxy)butane (PubChem CID 155422013) has the molecular formula C5H8BrF3O and a molecular weight of 221.02 g/mol. Its IUPAC name is (3S)-2-bromo-3-(trifluoromethoxy)butane.

Molecular Properties

Compound Name(3S)-2-bromo-3-(trifluoromethoxy)butane
PubChem CID155422013
Molecular FormulaC5H8BrF3O
Molecular Weight221.02 g/mol
Exact Mass219.97
IUPAC Name(3S)-2-bromo-3-(trifluoromethoxy)butane
SMILESCC(Br)[C@H](C)OC(F)(F)F
InChIInChI=1S/C5H8BrF3O/c1-3(6)4(2)10-5(7,8)9/h3-4H,1-2H3/t3?,4-/m0/s1
InChIKeyZGTNIIPZHKSVBZ-BKLSDQPFSA-N
XLogP2.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.02
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-bromo-3-(trifluoromethoxy)butane?
The IUPAC name of (3S)-2-bromo-3-(trifluoromethoxy)butane (CID 155422013) is (3S)-2-bromo-3-(trifluoromethoxy)butane.
What is the SMILES notation for (3S)-2-bromo-3-(trifluoromethoxy)butane?
The canonical SMILES for (3S)-2-bromo-3-(trifluoromethoxy)butane is CC(Br)[C@H](C)OC(F)(F)F.
What is the InChIKey of (3S)-2-bromo-3-(trifluoromethoxy)butane?
The InChIKey is ZGTNIIPZHKSVBZ-BKLSDQPFSA-N. The full InChI is InChI=1S/C5H8BrF3O/c1-3(6)4(2)10-5(7,8)9/h3-4H,1-2H3/t3?,4-/m0/s1.
What are the key properties of (3S)-2-bromo-3-(trifluoromethoxy)butane?
(3S)-2-bromo-3-(trifluoromethoxy)butane has a molecular weight of 221.02 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-bromo-3-(trifluoromethoxy)butane is sourced from PubChem (CID 155422013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).