(2S,3R)-3-bromo-1-fluoro-2-methylbutane

C5H10BrF — CID 174033682

IUPAC(2S,3R)-3-bromo-1-fluoro-2-methylbutane
SMILESC[C@@H](Br)[C@@H](C)CF
InChIInChI=1S/C5H10BrF/c1-4(3-7)5(2)6/h4-5H,3H2,1-2H3/t4-,5+/m0/s1
InChIKeyDCPHVLNMIBOVDC-CRCLSJGQSA-N
MW169.04 g/mol
LogP2.38
Rot. Bonds2

About (2S,3R)-3-bromo-1-fluoro-2-methylbutane

(2S,3R)-3-bromo-1-fluoro-2-methylbutane (PubChem CID 174033682) has the molecular formula C5H10BrF and a molecular weight of 169.04 g/mol. Its IUPAC name is (2S,3R)-3-bromo-1-fluoro-2-methylbutane.

Molecular Properties

Compound Name(2S,3R)-3-bromo-1-fluoro-2-methylbutane
PubChem CID174033682
Molecular FormulaC5H10BrF
Molecular Weight169.04 g/mol
Exact Mass167.99
IUPAC Name(2S,3R)-3-bromo-1-fluoro-2-methylbutane
SMILESC[C@@H](Br)[C@@H](C)CF
InChIInChI=1S/C5H10BrF/c1-4(3-7)5(2)6/h4-5H,3H2,1-2H3/t4-,5+/m0/s1
InChIKeyDCPHVLNMIBOVDC-CRCLSJGQSA-N
XLogP2.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.04
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 63470862
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CID 78976582
2-bromo-3,5-dimethyloctane
CID 63473338
(5S)-5-bromo-4-methyl-2-propan-2-ylhexanenitrile
CID 166818389
(3S)-3-bromo-1-chloro-2-fluorobutane
CID 166684401
(4S)-2,4-dibromo-3-methylpentane
CID 163722400
2,13-dibromotetradecane
CID 150586187
1-bromo-3-fluoro-2-methylpropane
CID 72682751
6-bromo-2-methoxy-2,5-dimethylheptane
CID 103036506
(2S,3R)-3-bromobutan-2-amine
CID 13495075
1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene
CID 102858323

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-bromo-1-fluoro-2-methylbutane?
The IUPAC name of (2S,3R)-3-bromo-1-fluoro-2-methylbutane (CID 174033682) is (2S,3R)-3-bromo-1-fluoro-2-methylbutane.
What is the SMILES notation for (2S,3R)-3-bromo-1-fluoro-2-methylbutane?
The canonical SMILES for (2S,3R)-3-bromo-1-fluoro-2-methylbutane is C[C@@H](Br)[C@@H](C)CF.
What is the InChIKey of (2S,3R)-3-bromo-1-fluoro-2-methylbutane?
The InChIKey is DCPHVLNMIBOVDC-CRCLSJGQSA-N. The full InChI is InChI=1S/C5H10BrF/c1-4(3-7)5(2)6/h4-5H,3H2,1-2H3/t4-,5+/m0/s1.
What are the key properties of (2S,3R)-3-bromo-1-fluoro-2-methylbutane?
(2S,3R)-3-bromo-1-fluoro-2-methylbutane has a molecular weight of 169.04 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-bromo-1-fluoro-2-methylbutane is sourced from PubChem (CID 174033682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).