1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid

C12H6Cl2F6O2 — CID 177305292

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1(Cl)Cl
InChIInChI=1S/C12H6Cl2F6O2/c13-10(14)4-9(10,8(21)22)5-1-6(11(15,16)17)3-7(2-5)12(18,19)20/h1-3H,4H2,(H,21,22)
InChIKeyGSAWWLKHKITDHA-UHFFFAOYSA-N
MW367.07 g/mol
LogP4.62
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid

1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid (PubChem CID 177305292) has the molecular formula C12H6Cl2F6O2 and a molecular weight of 367.07 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid
PubChem CID177305292
Molecular FormulaC12H6Cl2F6O2
Molecular Weight367.07 g/mol
Exact Mass365.96
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1(Cl)Cl
InChIInChI=1S/C12H6Cl2F6O2/c13-10(14)4-9(10,8(21)22)5-1-6(11(15,16)17)3-7(2-5)12(18,19)20/h1-3H,4H2,(H,21,22)
InChIKeyGSAWWLKHKITDHA-UHFFFAOYSA-N
XLogP4.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.07
LogP ≤ 54.62
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

2,2-dichloro-1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2832397
2,2-dichloro-1-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 165446124
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen
CID 162075104
2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158375
formyl chloride;1,3,5-tris(trifluoromethyl)benzene
CID 174890856
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid
CID 139684663
1-[5-(trifluoromethyl)-3-pyridinyl]cyclobutane-1-carboxylic acid
CID 115009001
3,5-bis(trifluoromethyl)phenol;dichlorozirconium
CID 174355043
2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 84552453
2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid
CID 117258800
1-[3,5-bis(trifluoromethyl)phenyl]cyclopentan-1-amine
CID 83412159

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid (CID 177305292) is 1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid is O=C(O)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1(Cl)Cl.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid?
The InChIKey is GSAWWLKHKITDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F6O2/c13-10(14)4-9(10,8(21)22)5-1-6(11(15,16)17)3-7(2-5)12(18,19)20/h1-3H,4H2,(H,21,22).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid?
1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid has a molecular weight of 367.07 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 177305292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).