3-fluoro-5-nitro-N-(2-phenylethyl)aniline

C14H13FN2O2 — CID 60877252

IUPAC3-fluoro-5-nitro-N-(2-phenylethyl)aniline
SMILESO=[N+]([O-])c1cc(F)cc(NCCc2ccccc2)c1
InChIInChI=1S/C14H13FN2O2/c15-12-8-13(10-14(9-12)17(18)19)16-7-6-11-4-2-1-3-5-11/h1-5,8-10,16H,6-7H2
InChIKeyPEKNSFQNKBQYEI-UHFFFAOYSA-N
MW260.27 g/mol
LogP3.39
Rot. Bonds5

About 3-fluoro-5-nitro-N-(2-phenylethyl)aniline

3-fluoro-5-nitro-N-(2-phenylethyl)aniline (PubChem CID 60877252) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-fluoro-5-nitro-N-(2-phenylethyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-nitro-N-(2-phenylethyl)aniline
PubChem CID60877252
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name3-fluoro-5-nitro-N-(2-phenylethyl)aniline
SMILESO=[N+]([O-])c1cc(F)cc(NCCc2ccccc2)c1
InChIInChI=1S/C14H13FN2O2/c15-12-8-13(10-14(9-12)17(18)19)16-7-6-11-4-2-1-3-5-11/h1-5,8-10,16H,6-7H2
InChIKeyPEKNSFQNKBQYEI-UHFFFAOYSA-N
XLogP3.39
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 53.39
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'}

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Related Compounds

3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 60877639
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
3-fluoro-5-nitro-N-(1-phenylpropan-2-yl)aniline
CID 63011782
3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
CID 115507690
benzyl N-(3-fluoro-5-nitrophenyl)carbamate
CID 125116358
N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334655
1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80799620
3-fluoro-5-nitro-N-pent-3-ynylaniline
CID 116644538
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 17157962
2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide
CID 114175329
2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107686116

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-nitro-N-(2-phenylethyl)aniline?
The IUPAC name of 3-fluoro-5-nitro-N-(2-phenylethyl)aniline (CID 60877252) is 3-fluoro-5-nitro-N-(2-phenylethyl)aniline.
What is the SMILES notation for 3-fluoro-5-nitro-N-(2-phenylethyl)aniline?
The canonical SMILES for 3-fluoro-5-nitro-N-(2-phenylethyl)aniline is O=[N+]([O-])c1cc(F)cc(NCCc2ccccc2)c1.
What is the InChIKey of 3-fluoro-5-nitro-N-(2-phenylethyl)aniline?
The InChIKey is PEKNSFQNKBQYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c15-12-8-13(10-14(9-12)17(18)19)16-7-6-11-4-2-1-3-5-11/h1-5,8-10,16H,6-7H2.
What are the key properties of 3-fluoro-5-nitro-N-(2-phenylethyl)aniline?
3-fluoro-5-nitro-N-(2-phenylethyl)aniline has a molecular weight of 260.27 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-nitro-N-(2-phenylethyl)aniline is sourced from PubChem (CID 60877252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).