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

C9H7F3N2O2 — CID 167228658

IUPACtrans-(1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N2O2/c10-9(11,12)6-1-2-13-7(14-6)4-3-5(4)8(15)16/h1-2,4-5H,3H2,(H,15,16)/t4-,5-/m0/s1
InChIKeyTXKRQETVRIXMKF-WHFBIAKZSA-N
MW232.16 g/mol
LogP1.68
Rot. Bonds2

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

trans-(1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 167228658) has the molecular formula C9H7F3N2O2 and a molecular weight of 232.16 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid
PubChem CID167228658
Molecular FormulaC9H7F3N2O2
Molecular Weight232.16 g/mol
Exact Mass232.05
IUPAC Nametrans-(1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N2O2/c10-9(11,12)6-1-2-13-7(14-6)4-3-5(4)8(15)16/h1-2,4-5H,3H2,(H,15,16)/t4-,5-/m0/s1
InChIKeyTXKRQETVRIXMKF-WHFBIAKZSA-N
XLogP1.68
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 51.68
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-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid (CID 167228658) is trans-(1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1c1nccc(C(F)(F)F)n1.
What is the InChIKey of trans-(1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is TXKRQETVRIXMKF-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H7F3N2O2/c10-9(11,12)6-1-2-13-7(14-6)4-3-5(4)8(15)16/h1-2,4-5H,3H2,(H,15,16)/t4-,5-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 232.16 g/mol, XLogP of 1.68, 2 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-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167228658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).