trans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

C20H15BrF6O2 — CID 138980845

IUPACtrans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccc(Br)cc2)C[C@]1(c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C20H15BrF6O2/c1-2-29-16(28)17(12-7-9-15(21)10-8-12)11-18(17,20(25,26)27)13-3-5-14(6-4-13)19(22,23)24/h3-10H,2,11H2,1H3/t17-,18-/m1/s1
InChIKeyQXWMLXFCYVABHX-QZTJIDSGSA-N
MW481.23 g/mol
LogP6.17
Rot. Bonds4

About trans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 138980845) has the molecular formula C20H15BrF6O2 and a molecular weight of 481.23 g/mol. Its IUPAC name is trans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID138980845
Molecular FormulaC20H15BrF6O2
Molecular Weight481.23 g/mol
Exact Mass480.02
IUPAC Nametrans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccc(Br)cc2)C[C@]1(c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C20H15BrF6O2/c1-2-29-16(28)17(12-7-9-15(21)10-8-12)11-18(17,20(25,26)27)13-3-5-14(6-4-13)19(22,23)24/h3-10H,2,11H2,1H3/t17-,18-/m1/s1
InChIKeyQXWMLXFCYVABHX-QZTJIDSGSA-N
XLogP6.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.23
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (CID 138980845) is trans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@]1(c2ccc(Br)cc2)C[C@]1(c1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of trans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is QXWMLXFCYVABHX-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H15BrF6O2/c1-2-29-16(28)17(12-7-9-15(21)10-8-12)11-18(17,20(25,26)27)13-3-5-14(6-4-13)19(22,23)24/h3-10H,2,11H2,1H3/t17-,18-/m1/s1.
What are the key properties of trans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 481.23 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 138980845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).