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

C9H8F2N2O2 — CID 171833040

IUPAC1-[4-(difluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cncnc2C(F)F)CC1
InChIInChI=1S/C9H8F2N2O2/c10-7(11)6-5(3-12-4-13-6)9(1-2-9)8(14)15/h3-4,7H,1-2H2,(H,14,15)
InChIKeySJNMBEVXCJVEDR-UHFFFAOYSA-N
MW214.17 g/mol
LogP1.53
Rot. Bonds3

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

1-[4-(difluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 171833040) has the molecular formula C9H8F2N2O2 and a molecular weight of 214.17 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid
PubChem CID171833040
Molecular FormulaC9H8F2N2O2
Molecular Weight214.17 g/mol
Exact Mass214.06
IUPAC Name1-[4-(difluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cncnc2C(F)F)CC1
InChIInChI=1S/C9H8F2N2O2/c10-7(11)6-5(3-12-4-13-6)9(1-2-9)8(14)15/h3-4,7H,1-2H2,(H,14,15)
InChIKeySJNMBEVXCJVEDR-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid (CID 171833040) is 1-[4-(difluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2cncnc2C(F)F)CC1.
What is the InChIKey of 1-[4-(difluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is SJNMBEVXCJVEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O2/c10-7(11)6-5(3-12-4-13-6)9(1-2-9)8(14)15/h3-4,7H,1-2H2,(H,14,15).
What are the key properties of 1-[4-(difluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid?
1-[4-(difluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 214.17 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)pyrimidin-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 171833040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).