trans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid

C9H8F2N2O2 — CID 170693949

IUPACtrans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid
SMILESCc1ccnc([C@@H]2[C@@H](C(=O)O)C2(F)F)n1
InChIInChI=1S/C9H8F2N2O2/c1-4-2-3-12-7(13-4)5-6(8(14)15)9(5,10)11/h2-3,5-6H,1H3,(H,14,15)/t5-,6-/m0/s1
InChIKeyCRPXXMJGFAIICW-WDSKDSINSA-N
MW214.17 g/mol
LogP1.22
Rot. Bonds2

About trans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid

trans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid (PubChem CID 170693949) has the molecular formula C9H8F2N2O2 and a molecular weight of 214.17 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid
PubChem CID170693949
Molecular FormulaC9H8F2N2O2
Molecular Weight214.17 g/mol
Exact Mass214.06
IUPAC Nametrans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid
SMILESCc1ccnc([C@@H]2[C@@H](C(=O)O)C2(F)F)n1
InChIInChI=1S/C9H8F2N2O2/c1-4-2-3-12-7(13-4)5-6(8(14)15)9(5,10)11/h2-3,5-6H,1H3,(H,14,15)/t5-,6-/m0/s1
InChIKeyCRPXXMJGFAIICW-WDSKDSINSA-N
XLogP1.22
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid (CID 170693949) is trans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid is Cc1ccnc([C@@H]2[C@@H](C(=O)O)C2(F)F)n1.
What is the InChIKey of trans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid?
The InChIKey is CRPXXMJGFAIICW-WDSKDSINSA-N. The full InChI is InChI=1S/C9H8F2N2O2/c1-4-2-3-12-7(13-4)5-6(8(14)15)9(5,10)11/h2-3,5-6H,1H3,(H,14,15)/t5-,6-/m0/s1.
What are the key properties of trans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid?
trans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid has a molecular weight of 214.17 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 170693949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).