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

C13H10F2N2O3 — CID 107686116

IUPAC2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1cc(F)cc(NCc2ccc(O)c(F)c2)c1
InChIInChI=1S/C13H10F2N2O3/c14-9-4-10(6-11(5-9)17(19)20)16-7-8-1-2-13(18)12(15)3-8/h1-6,16,18H,7H2
InChIKeyBEIGUVHFJPXPIG-UHFFFAOYSA-N
MW280.23 g/mol
LogP3.19
Rot. Bonds4

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

2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol (PubChem CID 107686116) has the molecular formula C13H10F2N2O3 and a molecular weight of 280.23 g/mol. Its IUPAC name is 2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
PubChem CID107686116
Molecular FormulaC13H10F2N2O3
Molecular Weight280.23 g/mol
Exact Mass280.07
IUPAC Name2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1cc(F)cc(NCc2ccc(O)c(F)c2)c1
InChIInChI=1S/C13H10F2N2O3/c14-9-4-10(6-11(5-9)17(19)20)16-7-8-1-2-13(18)12(15)3-8/h1-6,16,18H,7H2
InChIKeyBEIGUVHFJPXPIG-UHFFFAOYSA-N
XLogP3.19
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 53.19
H-Bond Donors ≤ 52
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

2-fluoro-4-[(4-nitroanilino)methyl]phenol
CID 83325465
4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107334614
N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
CID 107334451
2-fluoro-4-[(2-fluoro-5-nitroanilino)methyl]phenol
CID 107685495
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline
CID 107334714
2-fluoro-4-[(3-fluoro-5-methylanilino)methyl]phenol
CID 107685847
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid
CID 81088036
3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 107334664
2-fluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 103680801

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol?
The IUPAC name of 2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol (CID 107686116) is 2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol.
What is the SMILES notation for 2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol?
The canonical SMILES for 2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol is O=[N+]([O-])c1cc(F)cc(NCc2ccc(O)c(F)c2)c1.
What is the InChIKey of 2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol?
The InChIKey is BEIGUVHFJPXPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3/c14-9-4-10(6-11(5-9)17(19)20)16-7-8-1-2-13(18)12(15)3-8/h1-6,16,18H,7H2.
What are the key properties of 2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol?
2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol has a molecular weight of 280.23 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol is sourced from PubChem (CID 107686116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).