trans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C19H15BrClF7O2 — CID 131716895

IUPACtrans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]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(F)c(F)c(CC=CBr)c(F)c1F
InChIInChI=1S/C19H15BrClF7O2/c1-18(2)10(6-11(21)19(26,27)28)12(18)17(29)30-7-9-15(24)13(22)8(4-3-5-20)14(23)16(9)25/h3,5-6,10,12H,4,7H2,1-2H3/b5-3?,11-6-/t10-,12-/m1/s1
InChIKeyIKWLCTOWBAVIDD-NVHIYUALSA-N
MW523.67 g/mol
LogP6.69
Rot. Bonds6

About trans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 131716895) has the molecular formula C19H15BrClF7O2 and a molecular weight of 523.67 g/mol. Its IUPAC name is trans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID131716895
Molecular FormulaC19H15BrClF7O2
Molecular Weight523.67 g/mol
Exact Mass521.98
IUPAC Nametrans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]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(F)c(F)c(CC=CBr)c(F)c1F
InChIInChI=1S/C19H15BrClF7O2/c1-18(2)10(6-11(21)19(26,27)28)12(18)17(29)30-7-9-15(24)13(22)8(4-3-5-20)14(23)16(9)25/h3,5-6,10,12H,4,7H2,1-2H3/b5-3?,11-6-/t10-,12-/m1/s1
InChIKeyIKWLCTOWBAVIDD-NVHIYUALSA-N
XLogP6.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 131716895) is trans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]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-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]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(F)c(F)c(CC=CBr)c(F)c1F.
What is the InChIKey of trans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is IKWLCTOWBAVIDD-NVHIYUALSA-N. The full InChI is InChI=1S/C19H15BrClF7O2/c1-18(2)10(6-11(21)19(26,27)28)12(18)17(29)30-7-9-15(24)13(22)8(4-3-5-20)14(23)16(9)25/h3,5-6,10,12H,4,7H2,1-2H3/b5-3?,11-6-/t10-,12-/m1/s1.
What are the key properties of trans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 523.67 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 131716895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).