[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate

C21H22F3N3O6 — CID 90908175

IUPAC[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)N(OC(=O)C(F)(F)F)c1cccc(CNCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H22F3N3O6/c1-20(2,3)32-19(29)26(33-18(28)21(22,23)24)16-8-4-6-14(10-16)12-25-13-15-7-5-9-17(11-15)27(30)31/h4-11,25H,12-13H2,1-3H3
InChIKeyXHFUMPSKIYGJAW-UHFFFAOYSA-N
MW469.42 g/mol
LogP4.65
Rot. Bonds6

About [N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate

[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate (PubChem CID 90908175) has the molecular formula C21H22F3N3O6 and a molecular weight of 469.42 g/mol. Its IUPAC name is [N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate
PubChem CID90908175
Molecular FormulaC21H22F3N3O6
Molecular Weight469.42 g/mol
Exact Mass469.15
IUPAC Name[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)N(OC(=O)C(F)(F)F)c1cccc(CNCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H22F3N3O6/c1-20(2,3)32-19(29)26(33-18(28)21(22,23)24)16-8-4-6-14(10-16)12-25-13-15-7-5-9-17(11-15)27(30)31/h4-11,25H,12-13H2,1-3H3
InChIKeyXHFUMPSKIYGJAW-UHFFFAOYSA-N
XLogP4.65
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
CID 103700022
2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid
CID 174539428
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 25232734
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate
CID 19104095
[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate
CID 25146806
3-[(3-nitrophenyl)methylamino]propyl acetate
CID 82532863
N-[(2-fluoro-3-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 104791766
[2-[[(3-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 110906061
methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate
CID 121223954
N-[(2-methylpropan-2-yl)oxy]-2-(3-nitrophenyl)acetamide
CID 90891975
2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
CID 122129212
2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
CID 62504529

Frequently Asked Questions

What is the IUPAC name of [N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate?
The IUPAC name of [N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate (CID 90908175) is [N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate?
The canonical SMILES for [N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate is CC(C)(C)OC(=O)N(OC(=O)C(F)(F)F)c1cccc(CNCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of [N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate?
The InChIKey is XHFUMPSKIYGJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O6/c1-20(2,3)32-19(29)26(33-18(28)21(22,23)24)16-8-4-6-14(10-16)12-25-13-15-7-5-9-17(11-15)27(30)31/h4-11,25H,12-13H2,1-3H3.
What are the key properties of [N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate?
[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate has a molecular weight of 469.42 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90908175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).