cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C19H18F4O2 — CID 150476126

IUPACcis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)c(F)c1F
InChIInChI=1S/C19H18F4O2/c1-6-10-14(20)16(22)11(17(23)15(10)21)8-25-18(24)13-12(7-9(2)3)19(13,4)5/h1,7,12-13H,8H2,2-5H3/t12-,13+/m1/s1
InChIKeyHSVJOOBHKGPEFM-OLZOCXBDSA-N
MW354.34 g/mol
LogP4.51
Rot. Bonds4

About cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 150476126) has the molecular formula C19H18F4O2 and a molecular weight of 354.34 g/mol. Its IUPAC name is cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID150476126
Molecular FormulaC19H18F4O2
Molecular Weight354.34 g/mol
Exact Mass354.12
IUPAC Namecis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)c(F)c1F
InChIInChI=1S/C19H18F4O2/c1-6-10-14(20)16(22)11(17(23)15(10)21)8-25-18(24)13-12(7-9(2)3)19(13,4)5/h1,7,12-13H,8H2,2-5H3/t12-,13+/m1/s1
InChIKeyHSVJOOBHKGPEFM-OLZOCXBDSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 150476126) is cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C#Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)c(F)c1F.
What is the InChIKey of cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is HSVJOOBHKGPEFM-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H18F4O2/c1-6-10-14(20)16(22)11(17(23)15(10)21)8-25-18(24)13-12(7-9(2)3)19(13,4)5/h1,7,12-13H,8H2,2-5H3/t12-,13+/m1/s1.
What are the key properties of cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 354.34 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 150476126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).