N-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

C13H17F3N2O3 — CID 61491418

IUPACN-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESO=[N+]([O-])c1ccc(CCNCCCOCC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)10-21-9-1-7-17-8-6-11-2-4-12(5-3-11)18(19)20/h2-5,17H,1,6-10H2
InChIKeyUBZJMSBBHHZHHM-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.70
Rot. Bonds9

About N-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

N-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 61491418) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is N-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID61491418
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC NameN-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESO=[N+]([O-])c1ccc(CCNCCCOCC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)10-21-9-1-7-17-8-6-11-2-4-12(5-3-11)18(19)20/h2-5,17H,1,6-10H2
InChIKeyUBZJMSBBHHZHHM-UHFFFAOYSA-N
XLogP2.70
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol
CID 62229014
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095
3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61221202
3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 113487445
5-methyl-N-[2-(4-nitrophenyl)ethyl]hexan-1-amine
CID 115325808
2-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 60733353
2-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]acetamide
CID 106238226
4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]phenol
CID 113222790
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60976525
N-[2-(4-nitrophenyl)ethyl]formamide
CID 64992334

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 61491418) is N-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is O=[N+]([O-])c1ccc(CCNCCCOCC(F)(F)F)cc1.
What is the InChIKey of N-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is UBZJMSBBHHZHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c14-13(15,16)10-21-9-1-7-17-8-6-11-2-4-12(5-3-11)18(19)20/h2-5,17H,1,6-10H2.
What are the key properties of N-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 306.28 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 61491418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).