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

C14H12F2N2O2 — CID 107348912

IUPAC2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline
SMILESCc1ccc(F)c(NCc2cccc([N+](=O)[O-])c2F)c1
InChIInChI=1S/C14H12F2N2O2/c1-9-5-6-11(15)12(7-9)17-8-10-3-2-4-13(14(10)16)18(19)20/h2-7,17H,8H2,1H3
InChIKeyZLBKZHUGABLOTP-UHFFFAOYSA-N
MW278.26 g/mol
LogP3.79
Rot. Bonds4

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

2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline (PubChem CID 107348912) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline.

Molecular Properties

Compound Name2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline
PubChem CID107348912
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline
SMILESCc1ccc(F)c(NCc2cccc([N+](=O)[O-])c2F)c1
InChIInChI=1S/C14H12F2N2O2/c1-9-5-6-11(15)12(7-9)17-8-10-3-2-4-13(14(10)16)18(19)20/h2-7,17H,8H2,1H3
InChIKeyZLBKZHUGABLOTP-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

2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348870
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081
2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349313
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107633811
3-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107348828
N-[(2-ethylphenyl)methyl]-2-fluoro-5-methylaniline
CID 63422344
2,5-difluoro-N-[(2-nitrophenyl)methyl]aniline
CID 28574528
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860
2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509006
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 107348887
2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348863
3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349431

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline?
The IUPAC name of 2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline (CID 107348912) is 2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline.
What is the SMILES notation for 2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline?
The canonical SMILES for 2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline is Cc1ccc(F)c(NCc2cccc([N+](=O)[O-])c2F)c1.
What is the InChIKey of 2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline?
The InChIKey is ZLBKZHUGABLOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c1-9-5-6-11(15)12(7-9)17-8-10-3-2-4-13(14(10)16)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline?
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-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 2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline is sourced from PubChem (CID 107348912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).