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

C16H22F3N3O4 — CID 172725434

IUPAC[2-methyl-1-[5-(2-methylpropylamino)-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
SMILESCC(C)CNc1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H22F3N3O4/c1-9(2)8-21-12-5-10(7-15(3,4)26-14(20)23)13(22(24)25)6-11(12)16(17,18)19/h5-6,9,21H,7-8H2,1-4H3,(H2,20,23)
InChIKeyHBTVJWRDYCMAJP-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.10
Rot. Bonds7

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

[2-methyl-1-[5-(2-methylpropylamino)-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate (PubChem CID 172725434) has the molecular formula C16H22F3N3O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is [2-methyl-1-[5-(2-methylpropylamino)-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate.

Molecular Properties

Compound Name[2-methyl-1-[5-(2-methylpropylamino)-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
PubChem CID172725434
Molecular FormulaC16H22F3N3O4
Molecular Weight377.36 g/mol
Exact Mass377.16
IUPAC Name[2-methyl-1-[5-(2-methylpropylamino)-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
SMILESCC(C)CNc1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H22F3N3O4/c1-9(2)8-21-12-5-10(7-15(3,4)26-14(20)23)13(22(24)25)6-11(12)16(17,18)19/h5-6,9,21H,7-8H2,1-4H3,(H2,20,23)
InChIKeyHBTVJWRDYCMAJP-UHFFFAOYSA-N
XLogP4.10
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[1-[5-[Cyclopropylmethyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 149630750
[1-[2-Amino-5-[cyclopropylmethyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 149647524
[1-[2-Amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 150499809
[1-[2-Amino-5-(2-methylpropylamino)-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 150567975
[1-[5-[Cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 150689817
[2-Methyl-1-[5-[methyl(2-methylpropyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
CID 151029780
[1-[5-(Dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
CID 151166834
[1-[2-Amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 151366514
[1-[5-(Dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 151812270
[1-[2-Amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 151943359
[1-[2-Amino-5-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 152180557
[2-Methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
CID 152682237

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[5-(2-methylpropylamino)-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate?
The IUPAC name of [2-methyl-1-[5-(2-methylpropylamino)-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate (CID 172725434) is [2-methyl-1-[5-(2-methylpropylamino)-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate.
What is the SMILES notation for [2-methyl-1-[5-(2-methylpropylamino)-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate?
The canonical SMILES for [2-methyl-1-[5-(2-methylpropylamino)-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate is CC(C)CNc1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2-methyl-1-[5-(2-methylpropylamino)-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate?
The InChIKey is HBTVJWRDYCMAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O4/c1-9(2)8-21-12-5-10(7-15(3,4)26-14(20)23)13(22(24)25)6-11(12)16(17,18)19/h5-6,9,21H,7-8H2,1-4H3,(H2,20,23).
What are the key properties of [2-methyl-1-[5-(2-methylpropylamino)-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate?
[2-methyl-1-[5-(2-methylpropylamino)-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate has a molecular weight of 377.36 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[5-(2-methylpropylamino)-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate is sourced from PubChem (CID 172725434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).