2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol

C14H12F2N2O4 — CID 133340541

IUPAC2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCc2ccc(O)c(F)c2)c1
InChIInChI=1S/C14H12F2N2O4/c1-22-9-5-11(16)14(18(20)21)12(6-9)17-7-8-2-3-13(19)10(15)4-8/h2-6,17,19H,7H2,1H3
InChIKeyBHRGKKYKWKCLDH-UHFFFAOYSA-N
MW310.26 g/mol
LogP3.20
Rot. Bonds5

About 2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol

2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol (PubChem CID 133340541) has the molecular formula C14H12F2N2O4 and a molecular weight of 310.26 g/mol. Its IUPAC name is 2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol
PubChem CID133340541
Molecular FormulaC14H12F2N2O4
Molecular Weight310.26 g/mol
Exact Mass310.08
IUPAC Name2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCc2ccc(O)c(F)c2)c1
InChIInChI=1S/C14H12F2N2O4/c1-22-9-5-11(16)14(18(20)21)12(6-9)17-7-8-2-3-13(19)10(15)4-8/h2-6,17,19H,7H2,1H3
InChIKeyBHRGKKYKWKCLDH-UHFFFAOYSA-N
XLogP3.20
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 115507748
4-[(2,5-dimethoxyanilino)methyl]-2-fluorophenol
CID 107685258
1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one
CID 133345460
2-fluoro-4-[(2-fluoro-5-nitroanilino)methyl]phenol
CID 107685495
4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol
CID 107686077
4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile
CID 133341137
2-fluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 103680801
1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 133425148
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849
[3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol
CID 133399183
4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]-N,N-dimethylquinolin-2-amine
CID 133341371
1-(2,6-dichlorophenyl)-2-(3-fluoro-5-methoxy-2-nitroanilino)ethanol
CID 133340770

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol?
The IUPAC name of 2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol (CID 133340541) is 2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol.
What is the SMILES notation for 2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol?
The canonical SMILES for 2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol is COc1cc(F)c([N+](=O)[O-])c(NCc2ccc(O)c(F)c2)c1.
What is the InChIKey of 2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol?
The InChIKey is BHRGKKYKWKCLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O4/c1-22-9-5-11(16)14(18(20)21)12(6-9)17-7-8-2-3-13(19)10(15)4-8/h2-6,17,19H,7H2,1H3.
What are the key properties of 2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol?
2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol has a molecular weight of 310.26 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol is sourced from PubChem (CID 133340541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).