2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol

C14H13FN2O4 — CID 81306899

IUPAC2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2c(F)cccc2[N+](=O)[O-])c1O
InChIInChI=1S/C14H13FN2O4/c1-21-12-7-2-4-9(14(12)18)8-16-13-10(15)5-3-6-11(13)17(19)20/h2-7,16,18H,8H2,1H3
InChIKeyHGNUGZAOTWFYKI-UHFFFAOYSA-N
MW292.27 g/mol
LogP3.06
Rot. Bonds5

About 2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol

2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol (PubChem CID 81306899) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol
PubChem CID81306899
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2c(F)cccc2[N+](=O)[O-])c1O
InChIInChI=1S/C14H13FN2O4/c1-21-12-7-2-4-9(14(12)18)8-16-13-10(15)5-3-6-11(13)17(19)20/h2-7,16,18H,8H2,1H3
InChIKeyHGNUGZAOTWFYKI-UHFFFAOYSA-N
XLogP3.06
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol
CID 133448219
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline
CID 81305794
2-methoxy-6-[(3-nitroanilino)methyl]phenol
CID 5140432
N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81309795
2,6-difluoro-4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81305609
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
CID 43742335
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310984
2,6-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791540
2-bromo-6-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 103741870
1-(2-fluoro-6-methoxyphenyl)-2-(2-nitrophenyl)ethanone
CID 65433449

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol?
The IUPAC name of 2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol (CID 81306899) is 2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol?
The canonical SMILES for 2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol is COc1cccc(CNc2c(F)cccc2[N+](=O)[O-])c1O.
What is the InChIKey of 2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol?
The InChIKey is HGNUGZAOTWFYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-21-12-7-2-4-9(14(12)18)8-16-13-10(15)5-3-6-11(13)17(19)20/h2-7,16,18H,8H2,1H3.
What are the key properties of 2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol?
2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol has a molecular weight of 292.27 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol is sourced from PubChem (CID 81306899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).