3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline

C14H12F2N2O2 — CID 115507690

IUPAC3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NCCc1ccccc1
InChIInChI=1S/C14H12F2N2O2/c15-11-8-12(16)14(18(19)20)13(9-11)17-7-6-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2
InChIKeyCTPJBOATORQGKL-UHFFFAOYSA-N
MW278.26 g/mol
LogP3.53
Rot. Bonds5

About 3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline

3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline (PubChem CID 115507690) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
PubChem CID115507690
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NCCc1ccccc1
InChIInChI=1S/C14H12F2N2O2/c15-11-8-12(16)14(18(19)20)13(9-11)17-7-6-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2
InChIKeyCTPJBOATORQGKL-UHFFFAOYSA-N
XLogP3.53
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline 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

3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 115507663
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
CID 113325462
2-[(3,5-difluoro-2-nitroanilino)methyl]phenol
CID 114332681
3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 115507973
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
3-fluoro-5-nitro-N-(2-phenylethyl)aniline
CID 60877252
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
CID 107848694
2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide
CID 115507734
4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490029

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline?
The IUPAC name of 3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline (CID 115507690) is 3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline.
What is the SMILES notation for 3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline?
The canonical SMILES for 3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline is O=[N+]([O-])c1c(F)cc(F)cc1NCCc1ccccc1.
What is the InChIKey of 3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline?
The InChIKey is CTPJBOATORQGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c15-11-8-12(16)14(18(19)20)13(9-11)17-7-6-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2.
What are the key properties of 3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline?
3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline has a molecular weight of 278.26 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline is sourced from PubChem (CID 115507690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).