ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate

C16H19BrF2O2 — CID 171814912

IUPACethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(CC(C)C)C(c2ccc(Br)cc2)C1(F)F
InChIInChI=1S/C16H19BrF2O2/c1-4-21-14(20)15(9-10(2)3)13(16(15,18)19)11-5-7-12(17)8-6-11/h5-8,10,13H,4,9H2,1-3H3
InChIKeyMJCAJRGPOQQEHD-UHFFFAOYSA-N
MW361.23 g/mol
LogP4.78
Rot. Bonds5

About ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate

ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate (PubChem CID 171814912) has the molecular formula C16H19BrF2O2 and a molecular weight of 361.23 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate
PubChem CID171814912
Molecular FormulaC16H19BrF2O2
Molecular Weight361.23 g/mol
Exact Mass360.05
IUPAC Nameethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(CC(C)C)C(c2ccc(Br)cc2)C1(F)F
InChIInChI=1S/C16H19BrF2O2/c1-4-21-14(20)15(9-10(2)3)13(16(15,18)19)11-5-7-12(17)8-6-11/h5-8,10,13H,4,9H2,1-3H3
InChIKeyMJCAJRGPOQQEHD-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid
CID 171814856
cis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate
CID 102131959
ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
CID 167107798
ethyl 3-(4-bromophenoxy)-2-methylbutanoate
CID 146594180
ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate
CID 102569624
ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 102569589
methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate
CID 123601380
ethyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 53269458
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
3-(4-bromophenyl)-2,2-difluoro-N,N,1-trimethylcyclopropane-1-carboxamide
CID 178080234

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate (CID 171814912) is ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate is CCOC(=O)C1(CC(C)C)C(c2ccc(Br)cc2)C1(F)F.
What is the InChIKey of ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate?
The InChIKey is MJCAJRGPOQQEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF2O2/c1-4-21-14(20)15(9-10(2)3)13(16(15,18)19)11-5-7-12(17)8-6-11/h5-8,10,13H,4,9H2,1-3H3.
What are the key properties of ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate?
ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate has a molecular weight of 361.23 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 171814912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).