trans-(2,6-difluoro-3-iodophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C15H13Br2F2IO2 — CID 89179680

IUPACtrans-(2,6-difluoro-3-iodophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2c(F)ccc(I)c2F)[C@@H]1C=C(Br)Br
InChIInChI=1S/C15H13Br2F2IO2/c1-15(2)8(5-11(16)17)12(15)14(21)22-6-7-9(18)3-4-10(20)13(7)19/h3-5,8,12H,6H2,1-2H3/t8-,12-/m0/s1
InChIKeyPHYMSGGUCCTYIN-UFBFGSQYSA-N
MW549.98 g/mol
LogP5.52
Rot. Bonds4

About trans-(2,6-difluoro-3-iodophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(2,6-difluoro-3-iodophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 89179680) has the molecular formula C15H13Br2F2IO2 and a molecular weight of 549.98 g/mol. Its IUPAC name is trans-(2,6-difluoro-3-iodophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2,6-difluoro-3-iodophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID89179680
Molecular FormulaC15H13Br2F2IO2
Molecular Weight549.98 g/mol
Exact Mass547.83
IUPAC Nametrans-(2,6-difluoro-3-iodophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2c(F)ccc(I)c2F)[C@@H]1C=C(Br)Br
InChIInChI=1S/C15H13Br2F2IO2/c1-15(2)8(5-11(16)17)12(15)14(21)22-6-7-9(18)3-4-10(20)13(7)19/h3-5,8,12H,6H2,1-2H3/t8-,12-/m0/s1
InChIKeyPHYMSGGUCCTYIN-UFBFGSQYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.98
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 123139917
trans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88691520
trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 102061024
(2-bromo-6-chlorophenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23469025
cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 90376918
trans-[3-(2,4-difluorophenyl)-2-methylphenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89179658
(2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88676277
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
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 15515189
(2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88617634
(3-iodo-2,6-dimethylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173427790
trans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88661930

Frequently Asked Questions

What is the IUPAC name of trans-(2,6-difluoro-3-iodophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2,6-difluoro-3-iodophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 89179680) is trans-(2,6-difluoro-3-iodophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2,6-difluoro-3-iodophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2,6-difluoro-3-iodophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OCc2c(F)ccc(I)c2F)[C@@H]1C=C(Br)Br.
What is the InChIKey of trans-(2,6-difluoro-3-iodophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is PHYMSGGUCCTYIN-UFBFGSQYSA-N. The full InChI is InChI=1S/C15H13Br2F2IO2/c1-15(2)8(5-11(16)17)12(15)14(21)22-6-7-9(18)3-4-10(20)13(7)19/h3-5,8,12H,6H2,1-2H3/t8-,12-/m0/s1.
What are the key properties of trans-(2,6-difluoro-3-iodophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(2,6-difluoro-3-iodophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 549.98 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2,6-difluoro-3-iodophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 89179680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).