2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

C11H5Cl3F4O2 — CID 134418440

IUPAC2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1C(c2cc(F)c(Cl)c(C(F)(F)F)c2)C1(Cl)Cl
InChIInChI=1S/C11H5Cl3F4O2/c12-8-4(11(16,17)18)1-3(2-5(8)15)6-7(9(19)20)10(6,13)14/h1-2,6-7H,(H,19,20)
InChIKeyAUWFYXYCKIBUNM-UHFFFAOYSA-N
MW351.51 g/mol
LogP4.47
Rot. Bonds2

About 2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 134418440) has the molecular formula C11H5Cl3F4O2 and a molecular weight of 351.51 g/mol. Its IUPAC name is 2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID134418440
Molecular FormulaC11H5Cl3F4O2
Molecular Weight351.51 g/mol
Exact Mass349.93
IUPAC Name2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1C(c2cc(F)c(Cl)c(C(F)(F)F)c2)C1(Cl)Cl
InChIInChI=1S/C11H5Cl3F4O2/c12-8-4(11(16,17)18)1-3(2-5(8)15)6-7(9(19)20)10(6,13)14/h1-2,6-7H,(H,19,20)
InChIKeyAUWFYXYCKIBUNM-UHFFFAOYSA-N
XLogP4.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
CID 122615375
2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 122628118
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 140860010
3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
CID 122618128
trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid
CID 122615585
trans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid
CID 140860488
2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid
CID 122615521
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid
CID 140860309
trans-(1R,3R)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid
CID 140860184
2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)cyclopropane-1-carbonyl chloride
CID 150564885
trans-(1R,3R)-2,2-dichloro-3-(3,4-dibromophenyl)cyclopropane-1-carboxylic acid
CID 122617361
1-[2,2-dichloro-3-(3-chloro-5-fluorophenyl)cyclopropyl]ethanone
CID 138652527

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 134418440) is 2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1C(c2cc(F)c(Cl)c(C(F)(F)F)c2)C1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is AUWFYXYCKIBUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl3F4O2/c12-8-4(11(16,17)18)1-3(2-5(8)15)6-7(9(19)20)10(6,13)14/h1-2,6-7H,(H,19,20).
What are the key properties of 2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 351.51 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134418440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).