3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline

C14H12F2N2O2 — CID 43443574

IUPAC3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2cc(F)ccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H12F2N2O2/c1-9-2-4-12(7-13(9)16)17-8-10-6-11(15)3-5-14(10)18(19)20/h2-7,17H,8H2,1H3
InChIKeyPVNYPXOLTRXVMF-UHFFFAOYSA-N
MW278.26 g/mol
LogP3.79
Rot. Bonds4

About 3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline

3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline (PubChem CID 43443574) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
PubChem CID43443574
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2cc(F)ccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H12F2N2O2/c1-9-2-4-12(7-13(9)16)17-8-10-6-11(15)3-5-14(10)18(19)20/h2-7,17H,8H2,1H3
InChIKeyPVNYPXOLTRXVMF-UHFFFAOYSA-N
XLogP3.79
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 53.79
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

3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443548
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline
CID 78998883
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
CID 43443589
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline
CID 82864156
4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile
CID 103760969
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile
CID 62105041
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
N-[(2-chloro-6-nitrophenyl)methyl]-3-fluoro-4-methylaniline
CID 63745960
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline?
The IUPAC name of 3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline (CID 43443574) is 3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline.
What is the SMILES notation for 3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline?
The canonical SMILES for 3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline is Cc1ccc(NCc2cc(F)ccc2[N+](=O)[O-])cc1F.
What is the InChIKey of 3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline?
The InChIKey is PVNYPXOLTRXVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c1-9-2-4-12(7-13(9)16)17-8-10-6-11(15)3-5-14(10)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline?
3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline has a molecular weight of 278.26 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 43443574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).