tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate

C14H19F2N3O4 — CID 104933126

IUPACtert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C14H19F2N3O4/c1-14(2,3)23-13(20)18-7-6-17-11-5-4-9(19(21)22)8-10(11)12(15)16/h4-5,8,12,17H,6-7H2,1-3H3,(H,18,20)
InChIKeyNINBPROAQRSKNK-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.47
Rot. Bonds6

About tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate

tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate (PubChem CID 104933126) has the molecular formula C14H19F2N3O4 and a molecular weight of 331.32 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
PubChem CID104933126
Molecular FormulaC14H19F2N3O4
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Nametert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C14H19F2N3O4/c1-14(2,3)23-13(20)18-7-6-17-11-5-4-9(19(21)22)8-10(11)12(15)16/h4-5,8,12,17H,6-7H2,1-3H3,(H,18,20)
InChIKeyNINBPROAQRSKNK-UHFFFAOYSA-N
XLogP3.47
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate
CID 108864398
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418
3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
CID 66170767
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
CID 106337659
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol
CID 63750417
tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885777

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate (CID 104933126) is tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate?
The InChIKey is NINBPROAQRSKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O4/c1-14(2,3)23-13(20)18-7-6-17-11-5-4-9(19(21)22)8-10(11)12(15)16/h4-5,8,12,17H,6-7H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate?
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate has a molecular weight of 331.32 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate is sourced from PubChem (CID 104933126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).