(2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C16H14Cl2F4O2 — CID 88676277

IUPAC(2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C16H14Cl2F4O2/c1-15(2)9(6-12(18)16(20,21)22)13(15)14(23)24-7-8-10(17)4-3-5-11(8)19/h3-6,9,13H,7H2,1-2H3/b12-6-
InChIKeyFPYGSNBYFFTACP-SDQBBNPISA-N
MW385.18 g/mol
LogP5.48
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

(2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88676277) has the molecular formula C16H14Cl2F4O2 and a molecular weight of 385.18 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88676277
Molecular FormulaC16H14Cl2F4O2
Molecular Weight385.18 g/mol
Exact Mass384.03
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C16H14Cl2F4O2/c1-15(2)9(6-12(18)16(20,21)22)13(15)14(23)24-7-8-10(17)4-3-5-11(8)19/h3-6,9,13H,7H2,1-2H3/b12-6-
InChIKeyFPYGSNBYFFTACP-SDQBBNPISA-N
XLogP5.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.18
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 54094879
(2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88617634
trans-(3,5-difluoro-2,6-dimethylphenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 151885557
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
trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 66575671
trans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54192505
trans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 154164961
(2-chloro-6-methylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88741968
(3-iodo-2,6-dimethylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173427790
(2-bromo-6-chlorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23469028
trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 154478380
cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88521546

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 88676277) is (2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is FPYGSNBYFFTACP-SDQBBNPISA-N. The full InChI is InChI=1S/C16H14Cl2F4O2/c1-15(2)9(6-12(18)16(20,21)22)13(15)14(23)24-7-8-10(17)4-3-5-11(8)19/h3-6,9,13H,7H2,1-2H3/b12-6-.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
(2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 385.18 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88676277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).