N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline

C16H22F3N3O3 — CID 112808868

IUPACN-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline
SMILESCC1CN(CCCNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC(C)O1
InChIInChI=1S/C16H22F3N3O3/c1-11-9-21(10-12(2)25-11)7-3-6-20-13-4-5-15(22(23)24)14(8-13)16(17,18)19/h4-5,8,11-12,20H,3,6-7,9-10H2,1-2H3
InChIKeyLFOJGRZHCPCFRC-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.52
Rot. Bonds6

About N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline

N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 112808868) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline
PubChem CID112808868
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC NameN-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline
SMILESCC1CN(CCCNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC(C)O1
InChIInChI=1S/C16H22F3N3O3/c1-11-9-21(10-12(2)25-11)7-3-6-20-13-4-5-15(22(23)24)14(8-13)16(17,18)19/h4-5,8,11-12,20H,3,6-7,9-10H2,1-2H3
InChIKeyLFOJGRZHCPCFRC-UHFFFAOYSA-N
XLogP3.52
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline (CID 112808868) is N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline is CC1CN(CCCNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC(C)O1.
What is the InChIKey of N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is LFOJGRZHCPCFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-11-9-21(10-12(2)25-11)7-3-6-20-13-4-5-15(22(23)24)14(8-13)16(17,18)19/h4-5,8,11-12,20H,3,6-7,9-10H2,1-2H3.
What are the key properties of N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline?
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 361.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 112808868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).