[5-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]-methanidylazanium

C17H14F6N2O2 — CID 21364356

IUPAC[5-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]-methanidylazanium
SMILES[CH2-][NH2+]c1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OC
InChIInChI=1S/C17H14F6N2O2/c1-24-13-5-9(3-4-14(13)27-2)15(26)25-12-7-10(16(18,19)20)6-11(8-12)17(21,22)23/h3-8H,1,24H2,2H3,(H,25,26)
InChIKeyYJLHOGMLRZQOQA-UHFFFAOYSA-N
MW392.30 g/mol
LogP3.97
Rot. Bonds4

About [5-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]-methanidylazanium

[5-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]-methanidylazanium (PubChem CID 21364356) has the molecular formula C17H14F6N2O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is [5-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]-methanidylazanium.

Molecular Properties

Compound Name[5-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]-methanidylazanium
PubChem CID21364356
Molecular FormulaC17H14F6N2O2
Molecular Weight392.30 g/mol
Exact Mass392.10
IUPAC Name[5-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]-methanidylazanium
SMILES[CH2-][NH2+]c1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OC
InChIInChI=1S/C17H14F6N2O2/c1-24-13-5-9(3-4-14(13)27-2)15(26)25-12-7-10(16(18,19)20)6-11(8-12)17(21,22)23/h3-8H,1,24H2,2H3,(H,25,26)
InChIKeyYJLHOGMLRZQOQA-UHFFFAOYSA-N
XLogP3.97
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-methoxybenzamide
CID 2268375
[2-methoxy-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 17362444
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
N-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-3-methylbenzamide
CID 59263648
methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 53356057
N-[3,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylsulfamoyl)-4-methoxybenzamide
CID 100795505
dimethyl 5-[[4-(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 4810797
3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 43878187
N-[3,5-bis(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 18876232
N-[3,5-bis(trifluoromethyl)phenyl]-4-iodobenzamide
CID 94844570
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 46540432
N-[3,5-bis(trifluoromethyl)phenyl]-3-ethoxybenzamide
CID 1371534

Frequently Asked Questions

What is the IUPAC name of [5-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]-methanidylazanium?
The IUPAC name of [5-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]-methanidylazanium (CID 21364356) is [5-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]-methanidylazanium.
What is the SMILES notation for [5-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]-methanidylazanium?
The canonical SMILES for [5-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]-methanidylazanium is [CH2-][NH2+]c1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OC.
What is the InChIKey of [5-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]-methanidylazanium?
The InChIKey is YJLHOGMLRZQOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O2/c1-24-13-5-9(3-4-14(13)27-2)15(26)25-12-7-10(16(18,19)20)6-11(8-12)17(21,22)23/h3-8H,1,24H2,2H3,(H,25,26).
What are the key properties of [5-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]-methanidylazanium?
[5-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]-methanidylazanium has a molecular weight of 392.30 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]-methanidylazanium is sourced from PubChem (CID 21364356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).