cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate

C11H9BrF2O2 — CID 177310647

IUPACcis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C1(F)F
InChIInChI=1S/C11H9BrF2O2/c1-16-10(15)9-8(11(9,13)14)6-2-4-7(12)5-3-6/h2-5,8-9H,1H3/t8-,9-/m0/s1
InChIKeyUMCKUBNIBQYXEM-IUCAKERBSA-N
MW291.09 g/mol
LogP2.97
Rot. Bonds2

About cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate

cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate (PubChem CID 177310647) has the molecular formula C11H9BrF2O2 and a molecular weight of 291.09 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
PubChem CID177310647
Molecular FormulaC11H9BrF2O2
Molecular Weight291.09 g/mol
Exact Mass289.98
IUPAC Namecis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C1(F)F
InChIInChI=1S/C11H9BrF2O2/c1-16-10(15)9-8(11(9,13)14)6-2-4-7(12)5-3-6/h2-5,8-9H,1H3/t8-,9-/m0/s1
InChIKeyUMCKUBNIBQYXEM-IUCAKERBSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(4-bromophenyl)-2,2-difluorocyclopropyl]-phenylmethanone
CID 102108070
methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate
CID 118237237
methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate
CID 123601380
methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate
CID 92981046
cis-(1R,3S)-2,2-difluoro-3-phenylcyclopropane-1-carboxylic acid
CID 95241079
dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
CID 56656573
methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate
CID 134087191
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
methyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 45490057
3-(4-bromophenyl)-2,2-difluoro-N,N,1-trimethylcyclopropane-1-carboxamide
CID 178080234
methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate
CID 71507820
methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate
CID 1491703

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate (CID 177310647) is cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate is COC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C1(F)F.
What is the InChIKey of cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate?
The InChIKey is UMCKUBNIBQYXEM-IUCAKERBSA-N. The full InChI is InChI=1S/C11H9BrF2O2/c1-16-10(15)9-8(11(9,13)14)6-2-4-7(12)5-3-6/h2-5,8-9H,1H3/t8-,9-/m0/s1.
What are the key properties of cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate?
cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate has a molecular weight of 291.09 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate is sourced from PubChem (CID 177310647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).