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

C13H10ClFN2O3 — CID 107334614

IUPAC4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1cc(F)cc(NCc2cc(Cl)ccc2O)c1
InChIInChI=1S/C13H10ClFN2O3/c14-9-1-2-13(18)8(3-9)7-16-11-4-10(15)5-12(6-11)17(19)20/h1-6,16,18H,7H2
InChIKeyIFWVVBSZUHBUJO-UHFFFAOYSA-N
MW296.69 g/mol
LogP3.70
Rot. Bonds4

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

4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol (PubChem CID 107334614) has the molecular formula C13H10ClFN2O3 and a molecular weight of 296.69 g/mol. Its IUPAC name is 4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol
PubChem CID107334614
Molecular FormulaC13H10ClFN2O3
Molecular Weight296.69 g/mol
Exact Mass296.04
IUPAC Name4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1cc(F)cc(NCc2cc(Cl)ccc2O)c1
InChIInChI=1S/C13H10ClFN2O3/c14-9-1-2-13(18)8(3-9)7-16-11-4-10(15)5-12(6-11)17(19)20/h1-6,16,18H,7H2
InChIKeyIFWVVBSZUHBUJO-UHFFFAOYSA-N
XLogP3.70
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334439
2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107686116
2-chloro-6-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107334735
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334655
N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline
CID 107334602
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
N-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline
CID 107334592
N-(3-chloro-5-fluorophenyl)-3-fluoro-5-nitroaniline
CID 107368860
N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
CID 107334451
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol?
The IUPAC name of 4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol (CID 107334614) is 4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol is O=[N+]([O-])c1cc(F)cc(NCc2cc(Cl)ccc2O)c1.
What is the InChIKey of 4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol?
The InChIKey is IFWVVBSZUHBUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3/c14-9-1-2-13(18)8(3-9)7-16-11-4-10(15)5-12(6-11)17(19)20/h1-6,16,18H,7H2.
What are the key properties of 4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol?
4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol has a molecular weight of 296.69 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol is sourced from PubChem (CID 107334614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).