ethyl 2-[(4-bromophenyl)-difluoromethyl]-4,5-dimethylbenzoate

C18H17BrF2O2 — CID 53354861

IUPACethyl 2-[(4-bromophenyl)-difluoromethyl]-4,5-dimethylbenzoate
SMILESCCOC(=O)c1cc(C)c(C)cc1C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrF2O2/c1-4-23-17(22)15-9-11(2)12(3)10-16(15)18(20,21)13-5-7-14(19)8-6-13/h5-10H,4H2,1-3H3
InChIKeySHUUIMKYTXZJAH-UHFFFAOYSA-N
MW383.23 g/mol
LogP5.38
Rot. Bonds4

About ethyl 2-[(4-bromophenyl)-difluoromethyl]-4,5-dimethylbenzoate

ethyl 2-[(4-bromophenyl)-difluoromethyl]-4,5-dimethylbenzoate (PubChem CID 53354861) has the molecular formula C18H17BrF2O2 and a molecular weight of 383.23 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)-difluoromethyl]-4,5-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)-difluoromethyl]-4,5-dimethylbenzoate
PubChem CID53354861
Molecular FormulaC18H17BrF2O2
Molecular Weight383.23 g/mol
Exact Mass382.04
IUPAC Nameethyl 2-[(4-bromophenyl)-difluoromethyl]-4,5-dimethylbenzoate
SMILESCCOC(=O)c1cc(C)c(C)cc1C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrF2O2/c1-4-23-17(22)15-9-11(2)12(3)10-16(15)18(20,21)13-5-7-14(19)8-6-13/h5-10H,4H2,1-3H3
InChIKeySHUUIMKYTXZJAH-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.23
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate
CID 134851136
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 5-(4-bromophenyl)-2-(trifluoromethyl)furan-3-carboxylate
CID 91654866
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 3-(4-bromophenyl)-3-fluorobutanoate
CID 146012954
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080
ethyl 6,7-dimethoxy-3-(trifluoromethyl)naphthalene-2-carboxylate
CID 166521299
ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 10065821
ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)-difluoromethyl]-4,5-dimethylbenzoate?
The IUPAC name of ethyl 2-[(4-bromophenyl)-difluoromethyl]-4,5-dimethylbenzoate (CID 53354861) is ethyl 2-[(4-bromophenyl)-difluoromethyl]-4,5-dimethylbenzoate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)-difluoromethyl]-4,5-dimethylbenzoate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)-difluoromethyl]-4,5-dimethylbenzoate is CCOC(=O)c1cc(C)c(C)cc1C(F)(F)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[(4-bromophenyl)-difluoromethyl]-4,5-dimethylbenzoate?
The InChIKey is SHUUIMKYTXZJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2O2/c1-4-23-17(22)15-9-11(2)12(3)10-16(15)18(20,21)13-5-7-14(19)8-6-13/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 2-[(4-bromophenyl)-difluoromethyl]-4,5-dimethylbenzoate?
ethyl 2-[(4-bromophenyl)-difluoromethyl]-4,5-dimethylbenzoate has a molecular weight of 383.23 g/mol, XLogP of 5.38, 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]-4,5-dimethylbenzoate is sourced from PubChem (CID 53354861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).