2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline

C14H12F2N2O3 — CID 43212590

IUPAC2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1CNc1cc(F)ccc1F
InChIInChI=1S/C14H12F2N2O3/c1-21-14-5-3-11(18(19)20)6-9(14)8-17-13-7-10(15)2-4-12(13)16/h2-7,17H,8H2,1H3
InChIKeyBLCKUZUHUCHLIC-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.49
Rot. Bonds5

About 2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline

2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline (PubChem CID 43212590) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
PubChem CID43212590
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1CNc1cc(F)ccc1F
InChIInChI=1S/C14H12F2N2O3/c1-21-14-5-3-11(18(19)20)6-9(14)8-17-13-7-10(15)2-4-12(13)16/h2-7,17H,8H2,1H3
InChIKeyBLCKUZUHUCHLIC-UHFFFAOYSA-N
XLogP3.49
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43385720
4-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 43212586
N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 791677
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668
2,5-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574524
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
4-fluoro-2-N-[(5-fluoro-2-methoxyphenyl)methyl]benzene-1,2-diamine
CID 115124144
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565
N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334439
2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082654
2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 831553

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline?
The IUPAC name of 2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline (CID 43212590) is 2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline?
The canonical SMILES for 2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline is COc1ccc([N+](=O)[O-])cc1CNc1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline?
The InChIKey is BLCKUZUHUCHLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-21-14-5-3-11(18(19)20)6-9(14)8-17-13-7-10(15)2-4-12(13)16/h2-7,17H,8H2,1H3.
What are the key properties of 2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline?
2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline has a molecular weight of 294.26 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline is sourced from PubChem (CID 43212590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).