N-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]methyl]cyclopropanecarboxamide

C14H14F3N3O2 — CID 164525026

IUPACN-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]methyl]cyclopropanecarboxamide
SMILESN/C(=N\C(=O)C(F)(F)F)c1ccc(CNC(=O)C2CC2)cc1
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)13(22)20-11(18)9-3-1-8(2-4-9)7-19-12(21)10-5-6-10/h1-4,10H,5-7H2,(H,19,21)(H2,18,20,22)
InChIKeyLUCJIMZPGKLIIN-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.51
Rot. Bonds4

About N-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]methyl]cyclopropanecarboxamide

N-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 164525026) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is N-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID164525026
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC NameN-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]methyl]cyclopropanecarboxamide
SMILESN/C(=N\C(=O)C(F)(F)F)c1ccc(CNC(=O)C2CC2)cc1
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)13(22)20-11(18)9-3-1-8(2-4-9)7-19-12(21)10-5-6-10/h1-4,10H,5-7H2,(H,19,21)(H2,18,20,22)
InChIKeyLUCJIMZPGKLIIN-UHFFFAOYSA-N
XLogP1.51
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide
CID 4526280
2-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 57969492
2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]acetamide
CID 58507062
2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide
CID 58507091
4-amino-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 62058859
4-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide
CID 63227647
2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 68824429
5-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 69584842
2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide
CID 76807685
2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]propyl]acetamide
CID 76807694
4-(N'-hydroxycarbamimidoyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 76988386
(S)-2,2,2-trifluoro-N-(1-(4-(N'-hydroxycarbamimidoyl)phenyl)propyl)ethanamide
CID 86659164

Frequently Asked Questions

What is the IUPAC name of N-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]methyl]cyclopropanecarboxamide (CID 164525026) is N-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]methyl]cyclopropanecarboxamide is N/C(=N\C(=O)C(F)(F)F)c1ccc(CNC(=O)C2CC2)cc1.
What is the InChIKey of N-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is LUCJIMZPGKLIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c15-14(16,17)13(22)20-11(18)9-3-1-8(2-4-9)7-19-12(21)10-5-6-10/h1-4,10H,5-7H2,(H,19,21)(H2,18,20,22).
What are the key properties of N-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]methyl]cyclopropanecarboxamide?
N-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 313.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 164525026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).