cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C16H15ClF4O2 — CID 90376918

IUPACcis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC/C(Cl)=C/[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)cc(F)c2F)C1(C)C
InChIInChI=1S/C16H15ClF4O2/c1-7(17)4-9-12(16(9,2)3)15(22)23-6-8-13(20)10(18)5-11(19)14(8)21/h4-5,9,12H,6H2,1-3H3/b7-4-/t9-,12+/m1/s1
InChIKeyDDQHKOMDYQMZRK-HTEWFQQSSA-N
MW350.74 g/mol
LogP4.70
Rot. Bonds4

About cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 90376918) has the molecular formula C16H15ClF4O2 and a molecular weight of 350.74 g/mol. Its IUPAC name is cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID90376918
Molecular FormulaC16H15ClF4O2
Molecular Weight350.74 g/mol
Exact Mass350.07
IUPAC Namecis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC/C(Cl)=C/[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)cc(F)c2F)C1(C)C
InChIInChI=1S/C16H15ClF4O2/c1-7(17)4-9-12(16(9,2)3)15(22)23-6-8-13(20)10(18)5-11(19)14(8)21/h4-5,9,12H,6H2,1-3H3/b7-4-/t9-,12+/m1/s1
InChIKeyDDQHKOMDYQMZRK-HTEWFQQSSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.74
LogP ≤ 54.70
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 cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 90376918) is cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C/C(Cl)=C/[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)cc(F)c2F)C1(C)C.
What is the InChIKey of cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is DDQHKOMDYQMZRK-HTEWFQQSSA-N. The full InChI is InChI=1S/C16H15ClF4O2/c1-7(17)4-9-12(16(9,2)3)15(22)23-6-8-13(20)10(18)5-11(19)14(8)21/h4-5,9,12H,6H2,1-3H3/b7-4-/t9-,12+/m1/s1.
What are the key properties of cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 350.74 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 90376918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).