3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid

C14H15BrF2O2 — CID 171814856

IUPAC3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid
SMILESCC(C)CC1(C(=O)O)C(c2ccc(Br)cc2)C1(F)F
InChIInChI=1S/C14H15BrF2O2/c1-8(2)7-13(12(18)19)11(14(13,16)17)9-3-5-10(15)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,18,19)
InChIKeyAQPZNUJVMPTZIT-UHFFFAOYSA-N
MW333.17 g/mol
LogP4.30
Rot. Bonds4

About 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid

3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid (PubChem CID 171814856) has the molecular formula C14H15BrF2O2 and a molecular weight of 333.17 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid
PubChem CID171814856
Molecular FormulaC14H15BrF2O2
Molecular Weight333.17 g/mol
Exact Mass332.02
IUPAC Name3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid
SMILESCC(C)CC1(C(=O)O)C(c2ccc(Br)cc2)C1(F)F
InChIInChI=1S/C14H15BrF2O2/c1-8(2)7-13(12(18)19)11(14(13,16)17)9-3-5-10(15)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,18,19)
InChIKeyAQPZNUJVMPTZIT-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 171814912
3-(4-bromophenyl)-2,2-difluoro-N,N,1-trimethylcyclopropane-1-carboxamide
CID 178080234
(1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 118237229
methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate
CID 118237237
cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
CID 177310647
methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate
CID 123601380
1-bromo-4-(3,3-difluorocyclobutyl)benzene;ethane
CID 167467914
5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid
CID 57314141
[(2S)-2-(4-bromophenoxy)propyl]carbamic acid
CID 68731194
(2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid
CID 91169775
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
(2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 172618502

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid (CID 171814856) is 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid is CC(C)CC1(C(=O)O)C(c2ccc(Br)cc2)C1(F)F.
What is the InChIKey of 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid?
The InChIKey is AQPZNUJVMPTZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2O2/c1-8(2)7-13(12(18)19)11(14(13,16)17)9-3-5-10(15)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid?
3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid has a molecular weight of 333.17 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 171814856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).