N-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide

C13H11F3N4O2 — CID 72526948

IUPACN-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide
SMILESNC(=Nc1nc2cccc(C(F)(F)F)c2o1)NC(=O)C1CC1
InChIInChI=1S/C13H11F3N4O2/c14-13(15,16)7-2-1-3-8-9(7)22-12(18-8)20-11(17)19-10(21)6-4-5-6/h1-3,6H,4-5H2,(H3,17,18,19,20,21)
InChIKeyYWNMPNCMCLUPNM-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.32
Rot. Bonds2

About N-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide

N-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide (PubChem CID 72526948) has the molecular formula C13H11F3N4O2 and a molecular weight of 312.25 g/mol. Its IUPAC name is N-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide
PubChem CID72526948
Molecular FormulaC13H11F3N4O2
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC NameN-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide
SMILESNC(=Nc1nc2cccc(C(F)(F)F)c2o1)NC(=O)C1CC1
InChIInChI=1S/C13H11F3N4O2/c14-13(15,16)7-2-1-3-8-9(7)22-12(18-8)20-11(17)19-10(21)6-4-5-6/h1-3,6H,4-5H2,(H3,17,18,19,20,21)
InChIKeyYWNMPNCMCLUPNM-UHFFFAOYSA-N
XLogP2.32
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide?
The IUPAC name of N-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide (CID 72526948) is N-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide?
The canonical SMILES for N-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide is NC(=Nc1nc2cccc(C(F)(F)F)c2o1)NC(=O)C1CC1.
What is the InChIKey of N-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide?
The InChIKey is YWNMPNCMCLUPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O2/c14-13(15,16)7-2-1-3-8-9(7)22-12(18-8)20-11(17)19-10(21)6-4-5-6/h1-3,6H,4-5H2,(H3,17,18,19,20,21).
What are the key properties of N-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide?
N-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide has a molecular weight of 312.25 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide is sourced from PubChem (CID 72526948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).