trans-(1S,3S)-3-(3-fluoro-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C13H15FO2 — CID 178202838

IUPACtrans-(1S,3S)-3-(3-fluoro-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1ccc([C@H]2[C@H](C(=O)O)C2(C)C)cc1F
InChIInChI=1S/C13H15FO2/c1-7-4-5-8(6-9(7)14)10-11(12(15)16)13(10,2)3/h4-6,10-11H,1-3H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyHFMGLNJLVNXANJ-WDEREUQCSA-N
MW222.26 g/mol
LogP2.96
Rot. Bonds2

About trans-(1S,3S)-3-(3-fluoro-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-(3-fluoro-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 178202838) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is trans-(1S,3S)-3-(3-fluoro-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(3-fluoro-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID178202838
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Nametrans-(1S,3S)-3-(3-fluoro-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1ccc([C@H]2[C@H](C(=O)O)C2(C)C)cc1F
InChIInChI=1S/C13H15FO2/c1-7-4-5-8(6-9(7)14)10-11(12(15)16)13(10,2)3/h4-6,10-11H,1-3H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyHFMGLNJLVNXANJ-WDEREUQCSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(3-fluoro-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-(3-fluoro-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 178202838) is trans-(1S,3S)-3-(3-fluoro-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-(3-fluoro-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-(3-fluoro-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1ccc([C@H]2[C@H](C(=O)O)C2(C)C)cc1F.
What is the InChIKey of trans-(1S,3S)-3-(3-fluoro-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is HFMGLNJLVNXANJ-WDEREUQCSA-N. The full InChI is InChI=1S/C13H15FO2/c1-7-4-5-8(6-9(7)14)10-11(12(15)16)13(10,2)3/h4-6,10-11H,1-3H3,(H,15,16)/t10-,11+/m0/s1.
What are the key properties of trans-(1S,3S)-3-(3-fluoro-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-(3-fluoro-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 222.26 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(3-fluoro-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 178202838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).