carbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium

C11H14F3N4O+ — CID 54553250

IUPACcarbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium
SMILES[H]/N=C(\N)[N+](C)(C(N)=O)c1c(C)cccc1C(F)(F)F
InChIInChI=1S/C11H13F3N4O/c1-6-4-3-5-7(11(12,13)14)8(6)18(2,9(15)16)10(17)19/h3-5H,1-2H3,(H4-,15,16,17,19)/p+1
InChIKeyNRDRWCUMQXZWOE-UHFFFAOYSA-O
MW275.25 g/mol
LogP1.92
Rot. Bonds1

About carbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium

carbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium (PubChem CID 54553250) has the molecular formula C11H14F3N4O+ and a molecular weight of 275.25 g/mol. Its IUPAC name is carbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium.

Molecular Properties

Compound Namecarbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium
PubChem CID54553250
Molecular FormulaC11H14F3N4O+
Molecular Weight275.25 g/mol
Exact Mass275.11
IUPAC Namecarbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium
SMILES[H]/N=C(\N)[N+](C)(C(N)=O)c1c(C)cccc1C(F)(F)F
InChIInChI=1S/C11H13F3N4O/c1-6-4-3-5-7(11(12,13)14)8(6)18(2,9(15)16)10(17)19/h3-5H,1-2H3,(H4-,15,16,17,19)/p+1
InChIKeyNRDRWCUMQXZWOE-UHFFFAOYSA-O
XLogP1.92
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;2-methyl-6-(trifluoromethyl)benzenesulfonic acid
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2-methyl-6-(trifluoromethyl)phenol
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2-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 69461429
propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate
CID 150068549
2-(trifluoromethyl)benzenecarboximidamide
CID 3266509
3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid
CID 67230455
2-(trifluoromethyl)benzenecarboximidamide;hydrochloride
CID 42614308
2-chloro-3-(trifluoromethyl)benzamide
CID 3861109
1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine
CID 57290814
3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid
CID 84706093
2,6-bis(trifluoromethyl)benzoate
CID 6927052

Frequently Asked Questions

What is the IUPAC name of carbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium?
The IUPAC name of carbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium (CID 54553250) is carbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium.
What is the SMILES notation for carbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium?
The canonical SMILES for carbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium is [H]/N=C(\N)[N+](C)(C(N)=O)c1c(C)cccc1C(F)(F)F.
What is the InChIKey of carbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium?
The InChIKey is NRDRWCUMQXZWOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13F3N4O/c1-6-4-3-5-7(11(12,13)14)8(6)18(2,9(15)16)10(17)19/h3-5H,1-2H3,(H4-,15,16,17,19)/p+1.
What are the key properties of carbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium?
carbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium has a molecular weight of 275.25 g/mol, XLogP of 1.92, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium is sourced from PubChem (CID 54553250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).