trans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate

C16H14ClF5O2 — CID 54094879

IUPACtrans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2c(F)cccc2Cl)[C@@H]1C=C(F)C(F)(F)F
InChIInChI=1S/C16H14ClF5O2/c1-15(2)9(6-12(19)16(20,21)22)13(15)14(23)24-7-8-10(17)4-3-5-11(8)18/h3-6,9,13H,7H2,1-2H3/t9-,13-/m0/s1
InChIKeyMWKOTOSRJVKCPU-ZANVPECISA-N
MW368.73 g/mol
LogP5.21
Rot. Bonds4

About trans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate

trans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 54094879) has the molecular formula C16H14ClF5O2 and a molecular weight of 368.73 g/mol. Its IUPAC name is trans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID54094879
Molecular FormulaC16H14ClF5O2
Molecular Weight368.73 g/mol
Exact Mass368.06
IUPAC Nametrans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2c(F)cccc2Cl)[C@@H]1C=C(F)C(F)(F)F
InChIInChI=1S/C16H14ClF5O2/c1-15(2)9(6-12(19)16(20,21)22)13(15)14(23)24-7-8-10(17)4-3-5-11(8)18/h3-6,9,13H,7H2,1-2H3/t9-,13-/m0/s1
InChIKeyMWKOTOSRJVKCPU-ZANVPECISA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.73
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88676277
cis-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1S,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 150247491
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
trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 70584004
(2-bromo-6-chlorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23469028
(2-bromo-6-chlorophenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23469025
trans-(2,4,6-trifluoro-3-phenylphenyl)methyl (1R,3R)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54237158
(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-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88691520
(2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 139622043

Frequently Asked Questions

What is the IUPAC name of trans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate (CID 54094879) is trans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OCc2c(F)cccc2Cl)[C@@H]1C=C(F)C(F)(F)F.
What is the InChIKey of trans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is MWKOTOSRJVKCPU-ZANVPECISA-N. The full InChI is InChI=1S/C16H14ClF5O2/c1-15(2)9(6-12(19)16(20,21)22)13(15)14(23)24-7-8-10(17)4-3-5-11(8)18/h3-6,9,13H,7H2,1-2H3/t9-,13-/m0/s1.
What are the key properties of trans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate?
trans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 368.73 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54094879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).