2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline

C15H21BrFN3O3 — CID 95781581

IUPAC2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline
SMILESC[C@H]1CN(CCCNc2c(F)cc([N+](=O)[O-])cc2Br)C[C@H](C)O1
InChIInChI=1S/C15H21BrFN3O3/c1-10-8-19(9-11(2)23-10)5-3-4-18-15-13(16)6-12(20(21)22)7-14(15)17/h6-7,10-11,18H,3-5,8-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyCHPXJMWTGHSSDU-QWRGUYRKSA-N
MW390.25 g/mol
LogP3.41
Rot. Bonds6

About 2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline

2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline (PubChem CID 95781581) has the molecular formula C15H21BrFN3O3 and a molecular weight of 390.25 g/mol. Its IUPAC name is 2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline
PubChem CID95781581
Molecular FormulaC15H21BrFN3O3
Molecular Weight390.25 g/mol
Exact Mass389.08
IUPAC Name2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline
SMILESC[C@H]1CN(CCCNc2c(F)cc([N+](=O)[O-])cc2Br)C[C@H](C)O1
InChIInChI=1S/C15H21BrFN3O3/c1-10-8-19(9-11(2)23-10)5-3-4-18-15-13(16)6-12(20(21)22)7-14(15)17/h6-7,10-11,18H,3-5,8-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyCHPXJMWTGHSSDU-QWRGUYRKSA-N
XLogP3.41
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 53.41
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'}

Analyze 2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline?
The IUPAC name of 2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline (CID 95781581) is 2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline is C[C@H]1CN(CCCNc2c(F)cc([N+](=O)[O-])cc2Br)C[C@H](C)O1.
What is the InChIKey of 2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline?
The InChIKey is CHPXJMWTGHSSDU-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H21BrFN3O3/c1-10-8-19(9-11(2)23-10)5-3-4-18-15-13(16)6-12(20(21)22)7-14(15)17/h6-7,10-11,18H,3-5,8-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of 2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline?
2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline has a molecular weight of 390.25 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline is sourced from PubChem (CID 95781581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).