trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid

C9H8F2N2O2 — CID 167228430

IUPACtrans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1nccc(C(F)F)n1
InChIInChI=1S/C9H8F2N2O2/c10-7(11)6-1-2-12-8(13-6)4-3-5(4)9(14)15/h1-2,4-5,7H,3H2,(H,14,15)/t4-,5-/m0/s1
InChIKeyAFRUPQBITJUBLG-WHFBIAKZSA-N
MW214.17 g/mol
LogP1.60
Rot. Bonds3

About trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 167228430) has the molecular formula C9H8F2N2O2 and a molecular weight of 214.17 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid
PubChem CID167228430
Molecular FormulaC9H8F2N2O2
Molecular Weight214.17 g/mol
Exact Mass214.06
IUPAC Nametrans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1nccc(C(F)F)n1
InChIInChI=1S/C9H8F2N2O2/c10-7(11)6-1-2-12-8(13-6)4-3-5(4)9(14)15/h1-2,4-5,7H,3H2,(H,14,15)/t4-,5-/m0/s1
InChIKeyAFRUPQBITJUBLG-WHFBIAKZSA-N
XLogP1.60
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid (CID 167228430) is trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1c1nccc(C(F)F)n1.
What is the InChIKey of trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is AFRUPQBITJUBLG-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H8F2N2O2/c10-7(11)6-1-2-12-8(13-6)4-3-5(4)9(14)15/h1-2,4-5,7H,3H2,(H,14,15)/t4-,5-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 214.17 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167228430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).