4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol

C13H10ClFN2O3 — CID 114842015

IUPAC4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol
SMILESO=[N+]([O-])c1cc(O)ccc1NCc1cc(Cl)ccc1F
InChIInChI=1S/C13H10ClFN2O3/c14-9-1-3-11(15)8(5-9)7-16-12-4-2-10(18)6-13(12)17(19)20/h1-6,16,18H,7H2
InChIKeyHJTILPAFCBSBLG-UHFFFAOYSA-N
MW296.69 g/mol
LogP3.70
Rot. Bonds4

About 4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol

4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol (PubChem CID 114842015) has the molecular formula C13H10ClFN2O3 and a molecular weight of 296.69 g/mol. Its IUPAC name is 4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol.

Molecular Properties

Compound Name4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol
PubChem CID114842015
Molecular FormulaC13H10ClFN2O3
Molecular Weight296.69 g/mol
Exact Mass296.04
IUPAC Name4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol
SMILESO=[N+]([O-])c1cc(O)ccc1NCc1cc(Cl)ccc1F
InChIInChI=1S/C13H10ClFN2O3/c14-9-1-3-11(15)8(5-9)7-16-12-4-2-10(18)6-13(12)17(19)20/h1-6,16,18H,7H2
InChIKeyHJTILPAFCBSBLG-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': 'hydroquinone', '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

4-[(5-chloro-2-methoxyphenyl)methylamino]-3-nitrophenol
CID 61036662
4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol
CID 79882238
4-[(4-fluorophenyl)methylamino]-3-nitrophenol
CID 43750808
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
CID 63667211
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
CID 115951186
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
4-bromo-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 107737706
4-[(2,4-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965064
4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline
CID 133314887
4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile
CID 79027088

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol?
The IUPAC name of 4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol (CID 114842015) is 4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol.
What is the SMILES notation for 4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol?
The canonical SMILES for 4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol is O=[N+]([O-])c1cc(O)ccc1NCc1cc(Cl)ccc1F.
What is the InChIKey of 4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol?
The InChIKey is HJTILPAFCBSBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3/c14-9-1-3-11(15)8(5-9)7-16-12-4-2-10(18)6-13(12)17(19)20/h1-6,16,18H,7H2.
What are the key properties of 4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol?
4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol 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-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol is sourced from PubChem (CID 114842015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).