cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C11H14BrF3O2 — CID 151135881

IUPACcis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C=C(Br)C(F)(F)F)C1(C)C
InChIInChI=1S/C11H14BrF3O2/c1-4-17-9(16)8-6(10(8,2)3)5-7(12)11(13,14)15/h5-6,8H,4H2,1-3H3/t6-,8+/m0/s1
InChIKeyMVEWAKUMLPYUDY-POYBYMJQSA-N
MW315.13 g/mol
LogP3.66
Rot. Bonds3

About cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 151135881) has the molecular formula C11H14BrF3O2 and a molecular weight of 315.13 g/mol. Its IUPAC name is cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID151135881
Molecular FormulaC11H14BrF3O2
Molecular Weight315.13 g/mol
Exact Mass314.01
IUPAC Namecis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C=C(Br)C(F)(F)F)C1(C)C
InChIInChI=1S/C11H14BrF3O2/c1-4-17-9(16)8-6(10(8,2)3)5-7(12)11(13,14)15/h5-6,8H,4H2,1-3H3/t6-,8+/m0/s1
InChIKeyMVEWAKUMLPYUDY-POYBYMJQSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 139939004
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
trans-ethyl (1R,3S)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 95387021
ethyl 3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23078061
(3-phenylphenyl)methyl 3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88777036
cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 94862316
ethyl 3-(methoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 149163256
trans-ethyl (1R,3S)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 86739238
ethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 68746272
ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate
CID 74019557
ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate
CID 588084
trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 12881554

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 151135881) is cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)[C@H]1[C@H](C=C(Br)C(F)(F)F)C1(C)C.
What is the InChIKey of cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is MVEWAKUMLPYUDY-POYBYMJQSA-N. The full InChI is InChI=1S/C11H14BrF3O2/c1-4-17-9(16)8-6(10(8,2)3)5-7(12)11(13,14)15/h5-6,8H,4H2,1-3H3/t6-,8+/m0/s1.
What are the key properties of cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 315.13 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 151135881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).