2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline

C15H14F2N2O2 — CID 81306227

IUPAC2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline
SMILESCc1ccc(C(C)Nc2c(F)cccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C15H14F2N2O2/c1-9-6-7-11(8-13(9)17)10(2)18-15-12(16)4-3-5-14(15)19(20)21/h3-8,10,18H,1-2H3
InChIKeyXUYGHOBIJDAQPO-UHFFFAOYSA-N
MW292.29 g/mol
LogP4.35
Rot. Bonds4

About 2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline

2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline (PubChem CID 81306227) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline
PubChem CID81306227
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Name2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline
SMILESCc1ccc(C(C)Nc2c(F)cccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C15H14F2N2O2/c1-9-6-7-11(8-13(9)17)10(2)18-15-12(16)4-3-5-14(15)19(20)21/h3-8,10,18H,1-2H3
InChIKeyXUYGHOBIJDAQPO-UHFFFAOYSA-N
XLogP4.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 54.35
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

N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306465
N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline
CID 115551399
N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719632
2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 65469894
N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306216
3-(2-fluoro-6-nitroanilino)-2-methylbutan-2-ol
CID 81310688
2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
CID 22662253
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
2,3,5,6-tetrafluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]aniline
CID 107643680
N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719641
N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline
CID 63539785
2-fluoro-6-nitro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 113486920

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline?
The IUPAC name of 2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline (CID 81306227) is 2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline.
What is the SMILES notation for 2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline?
The canonical SMILES for 2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline is Cc1ccc(C(C)Nc2c(F)cccc2[N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline?
The InChIKey is XUYGHOBIJDAQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-9-6-7-11(8-13(9)17)10(2)18-15-12(16)4-3-5-14(15)19(20)21/h3-8,10,18H,1-2H3.
What are the key properties of 2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline?
2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline has a molecular weight of 292.29 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline is sourced from PubChem (CID 81306227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).