N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide

C18H16F3N3O — CID 146642760

IUPACN-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide
SMILES[H]/N=C/c1c(N)ccc(C2CC2)c1CNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H16F3N3O/c19-14-5-10(6-15(20)17(14)21)18(25)24-8-13-11(9-1-2-9)3-4-16(23)12(13)7-22/h3-7,9,22H,1-2,8,23H2,(H,24,25)/b22-7+
InChIKeyDWOLCKWMBFBENL-QPJQQBGISA-N
MW347.34 g/mol
LogP3.49
Rot. Bonds5

About N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide

N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide (PubChem CID 146642760) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide
PubChem CID146642760
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC NameN-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide
SMILES[H]/N=C/c1c(N)ccc(C2CC2)c1CNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H16F3N3O/c19-14-5-10(6-15(20)17(14)21)18(25)24-8-13-11(9-1-2-9)3-4-16(23)12(13)7-22/h3-7,9,22H,1-2,8,23H2,(H,24,25)/b22-7+
InChIKeyDWOLCKWMBFBENL-QPJQQBGISA-N
XLogP3.49
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide?
The IUPAC name of N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide (CID 146642760) is N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide?
The canonical SMILES for N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide is [H]/N=C/c1c(N)ccc(C2CC2)c1CNC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide?
The InChIKey is DWOLCKWMBFBENL-QPJQQBGISA-N. The full InChI is InChI=1S/C18H16F3N3O/c19-14-5-10(6-15(20)17(14)21)18(25)24-8-13-11(9-1-2-9)3-4-16(23)12(13)7-22/h3-7,9,22H,1-2,8,23H2,(H,24,25)/b22-7+.
What are the key properties of N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide?
N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide has a molecular weight of 347.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide is sourced from PubChem (CID 146642760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).