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

C14H13ClFNO2 — CID 81145856

IUPAC5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol
SMILESCOc1ccc(NCc2ccc(F)c(Cl)c2)cc1O
InChIInChI=1S/C14H13ClFNO2/c1-19-14-5-3-10(7-13(14)18)17-8-9-2-4-12(16)11(15)6-9/h2-7,17-18H,8H2,1H3
InChIKeySYMHCXSGMKCUSM-UHFFFAOYSA-N
MW281.71 g/mol
LogP3.81
Rot. Bonds4

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

5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol (PubChem CID 81145856) has the molecular formula C14H13ClFNO2 and a molecular weight of 281.71 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol
PubChem CID81145856
Molecular FormulaC14H13ClFNO2
Molecular Weight281.71 g/mol
Exact Mass281.06
IUPAC Name5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol
SMILESCOc1ccc(NCc2ccc(F)c(Cl)c2)cc1O
InChIInChI=1S/C14H13ClFNO2/c1-19-14-5-3-10(7-13(14)18)17-8-9-2-4-12(16)11(15)6-9/h2-7,17-18H,8H2,1H3
InChIKeySYMHCXSGMKCUSM-UHFFFAOYSA-N
XLogP3.81
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol
CID 83454430
4-[(3-hydroxy-4-methoxyanilino)methyl]-2-methoxyphenol
CID 43743646
5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol
CID 115587231
2-methoxy-5-[(4-methoxyphenyl)methylamino]phenol
CID 43743650
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106
2-[4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525668
2-chloro-5-[(3-hydroxy-4-methoxyphenyl)methylamino]benzamide
CID 43713494
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-methoxyaniline
CID 107265964
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline
CID 63670149
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 81144109
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol (CID 81145856) is 5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol is COc1ccc(NCc2ccc(F)c(Cl)c2)cc1O.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol?
The InChIKey is SYMHCXSGMKCUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2/c1-19-14-5-3-10(7-13(14)18)17-8-9-2-4-12(16)11(15)6-9/h2-7,17-18H,8H2,1H3.
What are the key properties of 5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol?
5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol has a molecular weight of 281.71 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol is sourced from PubChem (CID 81145856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).