[2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate

C13H15F3N2O4 — CID 150923169

IUPAC[2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate
SMILESCc1cc([N+](=O)[O-])c(CC(C)(C)OC(N)=O)cc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O4/c1-7-4-10(18(20)21)8(5-9(7)13(14,15)16)6-12(2,3)22-11(17)19/h4-5H,6H2,1-3H3,(H2,17,19)
InChIKeyLELOGTLZUROGGZ-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.34
Rot. Bonds4

About [2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate

[2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate (PubChem CID 150923169) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is [2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate.

Molecular Properties

Compound Name[2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate
PubChem CID150923169
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name[2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate
SMILESCc1cc([N+](=O)[O-])c(CC(C)(C)OC(N)=O)cc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O4/c1-7-4-10(18(20)21)8(5-9(7)13(14,15)16)6-12(2,3)22-11(17)19/h4-5H,6H2,1-3H3,(H2,17,19)
InChIKeyLELOGTLZUROGGZ-UHFFFAOYSA-N
XLogP3.34
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.34
H-Bond Donors ≤ 51
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

[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]methanol
CID 131328443
[1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
CID 151666610
[1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
CID 150422630
[2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate
CID 174384781
[2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate
CID 150976520
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene
CID 155581608
tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 158099083
2-(5-methoxy-2-methyl-4-nitrophenyl)propan-2-amine
CID 122629328
[1-(2-amino-4-methylphenyl)-2-methylpropan-2-yl] carbamate
CID 151911054
1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene
CID 134615299
ethyl 2-(5-formyl-4-methyl-2-nitrophenyl)acetate
CID 171010563

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate?
The IUPAC name of [2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate (CID 150923169) is [2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate.
What is the SMILES notation for [2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate?
The canonical SMILES for [2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate is Cc1cc([N+](=O)[O-])c(CC(C)(C)OC(N)=O)cc1C(F)(F)F.
What is the InChIKey of [2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate?
The InChIKey is LELOGTLZUROGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-7-4-10(18(20)21)8(5-9(7)13(14,15)16)6-12(2,3)22-11(17)19/h4-5H,6H2,1-3H3,(H2,17,19).
What are the key properties of [2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate?
[2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate has a molecular weight of 320.27 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate is sourced from PubChem (CID 150923169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).