(2,3,5,6-tetrafluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl 2,2,3-trimethylcyclopropane-1-carboxylate

C15H18F4O2 — CID 139648706

IUPAC(2,3,5,6-tetrafluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl 2,2,3-trimethylcyclopropane-1-carboxylate
SMILESCC1C(C(=O)OCC2=C(F)C(F)=CC(C)(F)C2F)C1(C)C
InChIInChI=1S/C15H18F4O2/c1-7-10(14(7,2)3)13(20)21-6-8-11(17)9(16)5-15(4,19)12(8)18/h5,7,10,12H,6H2,1-4H3
InChIKeyHTPXRJNIPRWFNK-UHFFFAOYSA-N
MW306.30 g/mol
LogP3.98
Rot. Bonds3

About (2,3,5,6-tetrafluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl 2,2,3-trimethylcyclopropane-1-carboxylate

(2,3,5,6-tetrafluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl 2,2,3-trimethylcyclopropane-1-carboxylate (PubChem CID 139648706) has the molecular formula C15H18F4O2 and a molecular weight of 306.30 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl 2,2,3-trimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl 2,2,3-trimethylcyclopropane-1-carboxylate
PubChem CID139648706
Molecular FormulaC15H18F4O2
Molecular Weight306.30 g/mol
Exact Mass306.12
IUPAC Name(2,3,5,6-tetrafluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl 2,2,3-trimethylcyclopropane-1-carboxylate
SMILESCC1C(C(=O)OCC2=C(F)C(F)=CC(C)(F)C2F)C1(C)C
InChIInChI=1S/C15H18F4O2/c1-7-10(14(7,2)3)13(20)21-6-8-11(17)9(16)5-15(4,19)12(8)18/h5,7,10,12H,6H2,1-4H3
InChIKeyHTPXRJNIPRWFNK-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate
CID 12783439
ethyl 2,2-dimethyl-3-[(1E,3Z)-4,5,5,5-tetrafluoropenta-1,3-dienyl]cyclopropane-1-carboxylate
CID 13588695
2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 19865467
2,2-Dimethyl-3-[2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 73655962
cis-ethyl (1R,3S)-3-[2-chloro-3,3-difluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88474402
cis-ethyl (1R,3S)-3-[2-chloro-3,3-difluoro-3-(2,2,3,3-tetrafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88474458
cis-ethyl (1R,3S)-3-(2-chloro-3,3-difluoro-3-methoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88474802
(5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88764337
2-Methylpent-2-enyl 3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 91281858
cis-[2,3,5,6-tetrafluoro-3-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl (1R,3R)-3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 140298849
Pent-2-enyl 2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 141208439
trans-[2,3,5,6-tetrafluoro-5-(2-fluoroprop-2-enyl)cyclohexa-1,3-dien-1-yl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 141564809

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl 2,2,3-trimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,3,5,6-tetrafluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl 2,2,3-trimethylcyclopropane-1-carboxylate (CID 139648706) is (2,3,5,6-tetrafluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl 2,2,3-trimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,3,5,6-tetrafluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl 2,2,3-trimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,3,5,6-tetrafluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl 2,2,3-trimethylcyclopropane-1-carboxylate is CC1C(C(=O)OCC2=C(F)C(F)=CC(C)(F)C2F)C1(C)C.
What is the InChIKey of (2,3,5,6-tetrafluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl 2,2,3-trimethylcyclopropane-1-carboxylate?
The InChIKey is HTPXRJNIPRWFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4O2/c1-7-10(14(7,2)3)13(20)21-6-8-11(17)9(16)5-15(4,19)12(8)18/h5,7,10,12H,6H2,1-4H3.
What are the key properties of (2,3,5,6-tetrafluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl 2,2,3-trimethylcyclopropane-1-carboxylate?
(2,3,5,6-tetrafluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl 2,2,3-trimethylcyclopropane-1-carboxylate has a molecular weight of 306.30 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl 2,2,3-trimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 139648706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).