methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate

C16H10BrF5O2 — CID 146456550

IUPACmethyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(CBr)cc(-c2ccc(F)cc2C(F)(F)F)c1F
InChIInChI=1S/C16H10BrF5O2/c1-24-15(23)12-5-8(7-17)4-11(14(12)19)10-3-2-9(18)6-13(10)16(20,21)22/h2-6H,7H2,1H3
InChIKeyYTCBLKMQZMJUAF-UHFFFAOYSA-N
MW409.15 g/mol
LogP5.33
Rot. Bonds3

About methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate

methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate (PubChem CID 146456550) has the molecular formula C16H10BrF5O2 and a molecular weight of 409.15 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate
PubChem CID146456550
Molecular FormulaC16H10BrF5O2
Molecular Weight409.15 g/mol
Exact Mass407.98
IUPAC Namemethyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(CBr)cc(-c2ccc(F)cc2C(F)(F)F)c1F
InChIInChI=1S/C16H10BrF5O2/c1-24-15(23)12-5-8(7-17)4-11(14(12)19)10-3-2-9(18)6-13(10)16(20,21)22/h2-6H,7H2,1H3
InChIKeyYTCBLKMQZMJUAF-UHFFFAOYSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.15
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate
CID 23436459
methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate
CID 164606411
methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate
CID 18474623
methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
CID 171018325
methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 146370807
1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene
CID 118086167
N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 146456199
methyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate
CID 163227163
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
methyl 3-bromo-2,5-bis(bromomethyl)benzoate
CID 170075524
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
(2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730898

Frequently Asked Questions

What is the IUPAC name of methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate (CID 146456550) is methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate is COC(=O)c1cc(CBr)cc(-c2ccc(F)cc2C(F)(F)F)c1F.
What is the InChIKey of methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate?
The InChIKey is YTCBLKMQZMJUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF5O2/c1-24-15(23)12-5-8(7-17)4-11(14(12)19)10-3-2-9(18)6-13(10)16(20,21)22/h2-6H,7H2,1H3.
What are the key properties of methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate?
methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate has a molecular weight of 409.15 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 146456550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).