methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate

C10H10F3N3O3 — CID 77070330

IUPACmethyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(N)=NO)c(C(F)(F)F)c1
InChIInChI=1S/C10H10F3N3O3/c1-19-9(17)15-5-2-3-6(8(14)16-18)7(4-5)10(11,12)13/h2-4,18H,1H3,(H2,14,16)(H,15,17)
InChIKeyIBHNPVLYVPKQQJ-UHFFFAOYSA-N
MW277.20 g/mol
LogP1.98
Rot. Bonds2

About methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate

methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 77070330) has the molecular formula C10H10F3N3O3 and a molecular weight of 277.20 g/mol. Its IUPAC name is methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate
PubChem CID77070330
Molecular FormulaC10H10F3N3O3
Molecular Weight277.20 g/mol
Exact Mass277.07
IUPAC Namemethyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(N)=NO)c(C(F)(F)F)c1
InChIInChI=1S/C10H10F3N3O3/c1-19-9(17)15-5-2-3-6(8(14)16-18)7(4-5)10(11,12)13/h2-4,18H,1H3,(H2,14,16)(H,15,17)
InChIKeyIBHNPVLYVPKQQJ-UHFFFAOYSA-N
XLogP1.98
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide
CID 77070362
methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate
CID 169356881
tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate
CID 134284184
propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 62315641
4-butoxy-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide
CID 43267718
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273
tert-butyl N-[4-acetamido-3-(trifluoromethyl)phenyl]carbamate
CID 56827231
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 65483189
carbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate
CID 87290765
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxyimino-2-methylpropanamide
CID 76926011
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide
CID 65484160
methyl 4-anilino-2-(trifluoromethyl)benzoate
CID 165389025

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate (CID 77070330) is methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate is COC(=O)Nc1ccc(C(N)=NO)c(C(F)(F)F)c1.
What is the InChIKey of methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is IBHNPVLYVPKQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O3/c1-19-9(17)15-5-2-3-6(8(14)16-18)7(4-5)10(11,12)13/h2-4,18H,1H3,(H2,14,16)(H,15,17).
What are the key properties of methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate?
methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 277.20 g/mol, XLogP of 1.98, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 77070330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).