2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate

C7H10BrF3O2 — CID 75529888

IUPAC2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate
SMILESC=C(CBr)C(F)(F)F.COC(C)=O
InChIInChI=1S/C4H4BrF3.C3H6O2/c1-3(2-5)4(6,7)8;1-3(4)5-2/h1-2H2;1-2H3
InChIKeyNXICGYALULYUPN-UHFFFAOYSA-N
MW263.05 g/mol
LogP2.68
Rot. Bonds1

About 2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate

2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate (PubChem CID 75529888) has the molecular formula C7H10BrF3O2 and a molecular weight of 263.05 g/mol. Its IUPAC name is 2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate.

Molecular Properties

Compound Name2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate
PubChem CID75529888
Molecular FormulaC7H10BrF3O2
Molecular Weight263.05 g/mol
Exact Mass261.98
IUPAC Name2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate
SMILESC=C(CBr)C(F)(F)F.COC(C)=O
InChIInChI=1S/C4H4BrF3.C3H6O2/c1-3(2-5)4(6,7)8;1-3(4)5-2/h1-2H2;1-2H3
InChIKeyNXICGYALULYUPN-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.05
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl acetate;ruthenium
CID 160799101
methyl acetate;titanium
CID 87665287
methane;methyl acetate
CID 162094565
argon;methyl acetate
CID 169424774
bismuthane;methyl acetate
CID 174537209
copper;methyl acetate
CID 174340034
methane;methyl acetate
CID 158871569
CID 159985177
CID 159985177
methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate
CID 90771270
CID 164988510
CID 164988510
2-chloropropane;methyl acetate
CID 157293612
methyl 3-(bromomethyl)but-3-enoate
CID 46201260

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate?
The IUPAC name of 2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate (CID 75529888) is 2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate.
What is the SMILES notation for 2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate?
The canonical SMILES for 2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate is C=C(CBr)C(F)(F)F.COC(C)=O.
What is the InChIKey of 2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate?
The InChIKey is NXICGYALULYUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrF3.C3H6O2/c1-3(2-5)4(6,7)8;1-3(4)5-2/h1-2H2;1-2H3.
What are the key properties of 2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate?
2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate has a molecular weight of 263.05 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate is sourced from PubChem (CID 75529888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).