3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C10H13BrClF3O4S — CID 19796910

IUPAC3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(C(Cl)(Br)C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C10H13BrClF3O4S/c1-8(2)4(5(8)7(16)17)6(20(3,18)19)9(11,12)10(13,14)15/h4-6H,1-3H3,(H,16,17)
InChIKeySCIBBSNEJORPKN-UHFFFAOYSA-N
MW401.63 g/mol
LogP2.65
Rot. Bonds4

About 3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 19796910) has the molecular formula C10H13BrClF3O4S and a molecular weight of 401.63 g/mol. Its IUPAC name is 3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID19796910
Molecular FormulaC10H13BrClF3O4S
Molecular Weight401.63 g/mol
Exact Mass399.94
IUPAC Name3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(C(Cl)(Br)C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C10H13BrClF3O4S/c1-8(2)4(5(8)7(16)17)6(20(3,18)19)9(11,12)10(13,14)15/h4-6H,1-3H3,(H,16,17)
InChIKeySCIBBSNEJORPKN-UHFFFAOYSA-N
XLogP2.65
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.63
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid
CID 57290307
(3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid
CID 70508572
cis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid
CID 57281245
3-(dichloromethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 20528815
cis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22817332
3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 18639320
trans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 131713016
2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 13080565
trans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 54452373
2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid
CID 19796895
(3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 88728532
cis-(1S,3R)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 86737384

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 19796910) is 3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(C(Cl)(Br)C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is SCIBBSNEJORPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClF3O4S/c1-8(2)4(5(8)7(16)17)6(20(3,18)19)9(11,12)10(13,14)15/h4-6H,1-3H3,(H,16,17).
What are the key properties of 3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 401.63 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 19796910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).