ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate

C16H13BrF2O2 — CID 134851136

IUPACethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate
SMILESCCOC(=O)c1ccccc1C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrF2O2/c1-2-21-15(20)13-5-3-4-6-14(13)16(18,19)11-7-9-12(17)10-8-11/h3-10H,2H2,1H3
InChIKeyVPNFPZGQXXEFHJ-UHFFFAOYSA-N
MW355.18 g/mol
LogP4.77
Rot. Bonds4

About ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate

ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate (PubChem CID 134851136) has the molecular formula C16H13BrF2O2 and a molecular weight of 355.18 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate
PubChem CID134851136
Molecular FormulaC16H13BrF2O2
Molecular Weight355.18 g/mol
Exact Mass354.01
IUPAC Nameethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate
SMILESCCOC(=O)c1ccccc1C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrF2O2/c1-2-21-15(20)13-5-3-4-6-14(13)16(18,19)11-7-9-12(17)10-8-11/h3-10H,2H2,1H3
InChIKeyVPNFPZGQXXEFHJ-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[(4-bromophenyl)-difluoromethyl]-4,5-dimethylbenzoate
CID 53354861
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate
CID 132822384
ethyl 2-[dichloro(phenyl)methyl]benzoate
CID 154120216
ethyl 2-(4-bromophenoxy)benzoate
CID 23464800
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate
CID 156763938
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 3-(4-bromophenyl)-3-fluorobutanoate
CID 146012954
ethyl 2-isocyanato-3-(trifluoromethyl)benzoate
CID 150058107
ethyl 5-bromo-2-fluorobenzoate
CID 21113016

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate?
The IUPAC name of ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate (CID 134851136) is ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate is CCOC(=O)c1ccccc1C(F)(F)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate?
The InChIKey is VPNFPZGQXXEFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2O2/c1-2-21-15(20)13-5-3-4-6-14(13)16(18,19)11-7-9-12(17)10-8-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate?
ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate has a molecular weight of 355.18 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate is sourced from PubChem (CID 134851136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).