trans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C16H12Br2ClF5O2 — CID 151362290

IUPACtrans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1C(=O)OCc1c(Br)c(F)cc(F)c1Br
InChIInChI=1S/C16H12Br2ClF5O2/c1-15(2)7(3-10(19)16(22,23)24)11(15)14(25)26-5-6-12(17)8(20)4-9(21)13(6)18/h3-4,7,11H,5H2,1-2H3/b10-3-/t7-,11-/m1/s1
InChIKeyOOSLBNUJRITICY-KOSBVFGVSA-N
MW526.52 g/mol
LogP6.49
Rot. Bonds4

About trans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 151362290) has the molecular formula C16H12Br2ClF5O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is trans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID151362290
Molecular FormulaC16H12Br2ClF5O2
Molecular Weight526.52 g/mol
Exact Mass523.88
IUPAC Nametrans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1C(=O)OCc1c(Br)c(F)cc(F)c1Br
InChIInChI=1S/C16H12Br2ClF5O2/c1-15(2)7(3-10(19)16(22,23)24)11(15)14(25)26-5-6-12(17)8(20)4-9(21)13(6)18/h3-4,7,11H,5H2,1-2H3/b10-3-/t7-,11-/m1/s1
InChIKeyOOSLBNUJRITICY-KOSBVFGVSA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 151362290) is trans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1C(=O)OCc1c(Br)c(F)cc(F)c1Br.
What is the InChIKey of trans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OOSLBNUJRITICY-KOSBVFGVSA-N. The full InChI is InChI=1S/C16H12Br2ClF5O2/c1-15(2)7(3-10(19)16(22,23)24)11(15)14(25)26-5-6-12(17)8(20)4-9(21)13(6)18/h3-4,7,11H,5H2,1-2H3/b10-3-/t7-,11-/m1/s1.
What are the key properties of trans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 526.52 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 151362290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).