N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline

C14H12F2N2O3 — CID 80731817

IUPACN-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
SMILESCOc1cc(NCc2cc(F)ccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12F2N2O3/c1-21-13-6-11(5-12(7-13)18(19)20)17-8-9-4-10(15)2-3-14(9)16/h2-7,17H,8H2,1H3
InChIKeyPTQFTJMTZUSEOA-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.49
Rot. Bonds5

About N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline

N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline (PubChem CID 80731817) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
PubChem CID80731817
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC NameN-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
SMILESCOc1cc(NCc2cc(F)ccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12F2N2O3/c1-21-13-6-11(5-12(7-13)18(19)20)17-8-9-4-10(15)2-3-14(9)16/h2-7,17H,8H2,1H3
InChIKeyPTQFTJMTZUSEOA-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

3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 791677
N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334439
4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline
CID 81144956
3-methoxy-N-[(5-methylfuran-2-yl)methyl]-5-nitroaniline
CID 80723923
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline
CID 106048302
2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212590
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline
CID 82873295
2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107635886
N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
CID 80724592

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline (CID 80731817) is N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline is COc1cc(NCc2cc(F)ccc2F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline?
The InChIKey is PTQFTJMTZUSEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-21-13-6-11(5-12(7-13)18(19)20)17-8-9-4-10(15)2-3-14(9)16/h2-7,17H,8H2,1H3.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline?
N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline 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 N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline is sourced from PubChem (CID 80731817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).