(1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid

C17H14BrFO2 — CID 118237229

IUPAC(1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESC[C@@]1(c2ccc(Br)cc2)[C@H](c2ccccc2)[C@@]1(F)C(=O)O
InChIInChI=1S/C17H14BrFO2/c1-16(12-7-9-13(18)10-8-12)14(17(16,19)15(20)21)11-5-3-2-4-6-11/h2-10,14H,1H3,(H,20,21)/t14-,16+,17+/m0/s1
InChIKeyDRCUHJJGOWSDSA-USXIJHARSA-N
MW349.20 g/mol
LogP4.30
Rot. Bonds3

About (1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid

(1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 118237229) has the molecular formula C17H14BrFO2 and a molecular weight of 349.20 g/mol. Its IUPAC name is (1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID118237229
Molecular FormulaC17H14BrFO2
Molecular Weight349.20 g/mol
Exact Mass348.02
IUPAC Name(1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESC[C@@]1(c2ccc(Br)cc2)[C@H](c2ccccc2)[C@@]1(F)C(=O)O
InChIInChI=1S/C17H14BrFO2/c1-16(12-7-9-13(18)10-8-12)14(17(16,19)15(20)21)11-5-3-2-4-6-11/h2-10,14H,1H3,(H,20,21)/t14-,16+,17+/m0/s1
InChIKeyDRCUHJJGOWSDSA-USXIJHARSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 118237229) is (1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid is C[C@@]1(c2ccc(Br)cc2)[C@H](c2ccccc2)[C@@]1(F)C(=O)O.
What is the InChIKey of (1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is DRCUHJJGOWSDSA-USXIJHARSA-N. The full InChI is InChI=1S/C17H14BrFO2/c1-16(12-7-9-13(18)10-8-12)14(17(16,19)15(20)21)11-5-3-2-4-6-11/h2-10,14H,1H3,(H,20,21)/t14-,16+,17+/m0/s1.
What are the key properties of (1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
(1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 349.20 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 118237229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).