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

C9H9F2N3O — CID 167228429

IUPACtrans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxamide
SMILESNC(=O)[C@H]1C[C@@H]1c1nccc(C(F)F)n1
InChIInChI=1S/C9H9F2N3O/c10-7(11)6-1-2-13-9(14-6)5-3-4(5)8(12)15/h1-2,4-5,7H,3H2,(H2,12,15)/t4-,5-/m0/s1
InChIKeyNOELRASUDWYWJZ-WHFBIAKZSA-N
MW213.19 g/mol
LogP1.00
Rot. Bonds3

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

trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxamide (PubChem CID 167228429) has the molecular formula C9H9F2N3O and a molecular weight of 213.19 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxamide
PubChem CID167228429
Molecular FormulaC9H9F2N3O
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Nametrans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxamide
SMILESNC(=O)[C@H]1C[C@@H]1c1nccc(C(F)F)n1
InChIInChI=1S/C9H9F2N3O/c10-7(11)6-1-2-13-9(14-6)5-3-4(5)8(12)15/h1-2,4-5,7H,3H2,(H2,12,15)/t4-,5-/m0/s1
InChIKeyNOELRASUDWYWJZ-WHFBIAKZSA-N
XLogP1.00
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.00
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-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxamide (CID 167228429) is trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxamide is NC(=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-carboxamide?
The InChIKey is NOELRASUDWYWJZ-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H9F2N3O/c10-7(11)6-1-2-13-9(14-6)5-3-4(5)8(12)15/h1-2,4-5,7H,3H2,(H2,12,15)/t4-,5-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxamide has a molecular weight of 213.19 g/mol, XLogP of 1.00, 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-carboxamide is sourced from PubChem (CID 167228429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).