3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid

C13H13ClF3NO5 — CID 159564630

IUPAC3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid
SMILESCC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)O.O=C(O)c1ccon1
InChIInChI=1S/C9H10ClF3O2.C4H3NO3/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13;6-4(7)3-1-2-8-5-3/h3-4,6H,1-2H3,(H,14,15);1-2H,(H,6,7)
InChIKeyMHASXGDRKCUZOS-UHFFFAOYSA-N
MW355.70 g/mol
LogP3.40
Rot. Bonds3

About 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid

3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid (PubChem CID 159564630) has the molecular formula C13H13ClF3NO5 and a molecular weight of 355.70 g/mol. Its IUPAC name is 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid
PubChem CID159564630
Molecular FormulaC13H13ClF3NO5
Molecular Weight355.70 g/mol
Exact Mass355.04
IUPAC Name3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid
SMILESCC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)O.O=C(O)c1ccon1
InChIInChI=1S/C9H10ClF3O2.C4H3NO3/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13;6-4(7)3-1-2-8-5-3/h3-4,6H,1-2H3,(H,14,15);1-2H,(H,6,7)
InChIKeyMHASXGDRKCUZOS-UHFFFAOYSA-N
XLogP3.40
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.70
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 86737384
3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 11983901
cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 86736786
trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 154317838
(3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 54049478
(1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid
CID 173397497
1,2-oxazole-3-carboxylic acid;prop-1-ene
CID 161083029
[3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone
CID 11220035
trans-(1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572549
cis-(1R,3R)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572550
3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 14770506
bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 139076764

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid?
The IUPAC name of 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid (CID 159564630) is 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid is CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)O.O=C(O)c1ccon1.
What is the InChIKey of 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid?
The InChIKey is MHASXGDRKCUZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3O2.C4H3NO3/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13;6-4(7)3-1-2-8-5-3/h3-4,6H,1-2H3,(H,14,15);1-2H,(H,6,7).
What are the key properties of 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid?
3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid has a molecular weight of 355.70 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 159564630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).