tert-butyl N-[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl]carbamate

C17H24F3N3O4 — CID 86603968

IUPACtert-butyl N-[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl]carbamate
SMILESCC(C)(CCNC(=O)OC(C)(C)C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24F3N3O4/c1-15(2,3)27-14(24)21-9-8-16(4,5)22-12-7-6-11(17(18,19)20)10-13(12)23(25)26/h6-7,10,22H,8-9H2,1-5H3,(H,21,24)
InChIKeyRDPSEARIKYMNDF-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.72
Rot. Bonds6

About tert-butyl N-[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl]carbamate

tert-butyl N-[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl]carbamate (PubChem CID 86603968) has the molecular formula C17H24F3N3O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl]carbamate
PubChem CID86603968
Molecular FormulaC17H24F3N3O4
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC Nametert-butyl N-[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl]carbamate
SMILESCC(C)(CCNC(=O)OC(C)(C)C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24F3N3O4/c1-15(2,3)27-14(24)21-9-8-16(4,5)22-12-7-6-11(17(18,19)20)10-13(12)23(25)26/h6-7,10,22H,8-9H2,1-5H3,(H,21,24)
InChIKeyRDPSEARIKYMNDF-UHFFFAOYSA-N
XLogP4.72
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl]carbamate (CID 86603968) is tert-butyl N-[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl]carbamate is CC(C)(CCNC(=O)OC(C)(C)C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl]carbamate?
The InChIKey is RDPSEARIKYMNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O4/c1-15(2,3)27-14(24)21-9-8-16(4,5)22-12-7-6-11(17(18,19)20)10-13(12)23(25)26/h6-7,10,22H,8-9H2,1-5H3,(H,21,24).
What are the key properties of tert-butyl N-[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl]carbamate?
tert-butyl N-[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl]carbamate has a molecular weight of 391.39 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl]carbamate is sourced from PubChem (CID 86603968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).