N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate

C10H5F6N2O4- — CID 88820291

IUPACN-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate
SMILESCN(C(=O)[O-])c1c([N+](=O)[O-])cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H6F6N2O4/c1-17(8(19)20)7-5(10(14,15)16)2-4(9(11,12)13)3-6(7)18(21)22/h2-3H,1H3,(H,19,20)/p-1
InChIKeyROIFOYDRAMOOSB-UHFFFAOYSA-M
MW331.15 g/mol
LogP2.41
Rot. Bonds2

About N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate

N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate (PubChem CID 88820291) has the molecular formula C10H5F6N2O4- and a molecular weight of 331.15 g/mol. Its IUPAC name is N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound NameN-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate
PubChem CID88820291
Molecular FormulaC10H5F6N2O4-
Molecular Weight331.15 g/mol
Exact Mass331.02
IUPAC NameN-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate
SMILESCN(C(=O)[O-])c1c([N+](=O)[O-])cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H6F6N2O4/c1-17(8(19)20)7-5(10(14,15)16)2-4(9(11,12)13)3-6(7)18(21)22/h2-3H,1H3,(H,19,20)/p-1
InChIKeyROIFOYDRAMOOSB-UHFFFAOYSA-M
XLogP2.41
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
CID 4118311
N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20503007
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 12896998
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 5161589
2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline
CID 160794916
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
N-[(2-chlorophenyl)methyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 15405297
N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline
CID 54242312
2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 62818914

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate?
The IUPAC name of N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate (CID 88820291) is N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate is CN(C(=O)[O-])c1c([N+](=O)[O-])cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate?
The InChIKey is ROIFOYDRAMOOSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6F6N2O4/c1-17(8(19)20)7-5(10(14,15)16)2-4(9(11,12)13)3-6(7)18(21)22/h2-3H,1H3,(H,19,20)/p-1.
What are the key properties of N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate?
N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate has a molecular weight of 331.15 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 88820291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).