(1-chloro-3-methylbut-1-enyl)-difluoroborane

C5H8BClF2 — CID 123860013

IUPAC(1-chloro-3-methylbut-1-enyl)-difluoroborane
SMILESCC(C)C=C(Cl)B(F)F
InChIInChI=1S/C5H8BClF2/c1-4(2)3-5(7)6(8)9/h3-4H,1-2H3
InChIKeyCBPLUOMXFSIRCS-UHFFFAOYSA-N
MW152.38 g/mol
LogP2.73
Rot. Bonds2

About (1-chloro-3-methylbut-1-enyl)-difluoroborane

(1-chloro-3-methylbut-1-enyl)-difluoroborane (PubChem CID 123860013) has the molecular formula C5H8BClF2 and a molecular weight of 152.38 g/mol. Its IUPAC name is (1-chloro-3-methylbut-1-enyl)-difluoroborane.

Molecular Properties

Compound Name(1-chloro-3-methylbut-1-enyl)-difluoroborane
PubChem CID123860013
Molecular FormulaC5H8BClF2
Molecular Weight152.38 g/mol
Exact Mass152.04
IUPAC Name(1-chloro-3-methylbut-1-enyl)-difluoroborane
SMILESCC(C)C=C(Cl)B(F)F
InChIInChI=1S/C5H8BClF2/c1-4(2)3-5(7)6(8)9/h3-4H,1-2H3
InChIKeyCBPLUOMXFSIRCS-UHFFFAOYSA-N
XLogP2.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-chloro-1-fluoro-3-methylbut-1-ene
CID 23384730
1-chloro-3-methylbut-1-en-1-ol
CID 141026738
4-chloro-2-methylhex-3-ene
CID 91176193
(Z)-2,5-dimethylhex-3-en-3-ol
CID 59212039
3-methyl(2,3-11C2)but-1-ene-1,1-diol
CID 89150203
(Z)-2-hydroxy-N,4-dimethylpent-2-enimidoyl chloride
CID 139576170
2-fluoro-4-methylpent-2-enal
CID 123781468
2,6-dimethyl-4-propan-2-ylhept-3-ene
CID 123759712
(3Z)-2-chloro-5-methylhexa-1,3-diene
CID 129234698
2-chloro-1,1-difluoro-3-methylbut-1-ene
CID 23384792
(Z)-4-methylpent-2-en-2-amine
CID 154483305
(E)-2,5-dimethylhex-3-ene;2,5-dimethyl-3-propan-2-ylhex-3-ene;4-methyl-3-propan-2-ylpent-1-ene
CID 159167513

Frequently Asked Questions

What is the IUPAC name of (1-chloro-3-methylbut-1-enyl)-difluoroborane?
The IUPAC name of (1-chloro-3-methylbut-1-enyl)-difluoroborane (CID 123860013) is (1-chloro-3-methylbut-1-enyl)-difluoroborane.
What is the SMILES notation for (1-chloro-3-methylbut-1-enyl)-difluoroborane?
The canonical SMILES for (1-chloro-3-methylbut-1-enyl)-difluoroborane is CC(C)C=C(Cl)B(F)F.
What is the InChIKey of (1-chloro-3-methylbut-1-enyl)-difluoroborane?
The InChIKey is CBPLUOMXFSIRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BClF2/c1-4(2)3-5(7)6(8)9/h3-4H,1-2H3.
What are the key properties of (1-chloro-3-methylbut-1-enyl)-difluoroborane?
(1-chloro-3-methylbut-1-enyl)-difluoroborane has a molecular weight of 152.38 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3-methylbut-1-enyl)-difluoroborane is sourced from PubChem (CID 123860013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).