1-[4-(trifluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid

C9H7F3N2O2 — CID 96894476

IUPAC1-[4-(trifluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cncnc2C(F)(F)F)CC1
InChIInChI=1S/C9H7F3N2O2/c10-9(11,12)6-5(3-13-4-14-6)8(1-2-8)7(15)16/h3-4H,1-2H2,(H,15,16)
InChIKeyPSMYXJQBLLYGKB-UHFFFAOYSA-N
MW232.16 g/mol
LogP1.61
Rot. Bonds2

About 1-[4-(trifluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid

1-[4-(trifluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 96894476) has the molecular formula C9H7F3N2O2 and a molecular weight of 232.16 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid
PubChem CID96894476
Molecular FormulaC9H7F3N2O2
Molecular Weight232.16 g/mol
Exact Mass232.05
IUPAC Name1-[4-(trifluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cncnc2C(F)(F)F)CC1
InChIInChI=1S/C9H7F3N2O2/c10-9(11,12)6-5(3-13-4-14-6)8(1-2-8)7(15)16/h3-4H,1-2H2,(H,15,16)
InChIKeyPSMYXJQBLLYGKB-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(trifluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid (CID 96894476) is 1-[4-(trifluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(trifluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(trifluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2cncnc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(trifluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is PSMYXJQBLLYGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O2/c10-9(11,12)6-5(3-13-4-14-6)8(1-2-8)7(15)16/h3-4H,1-2H2,(H,15,16).
What are the key properties of 1-[4-(trifluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid?
1-[4-(trifluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 232.16 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 96894476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).