3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol

C13H10Cl2FNO — CID 114317924

IUPAC3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol
SMILESOc1cccc(Cl)c1CNc1ccc(F)cc1Cl
InChIInChI=1S/C13H10Cl2FNO/c14-10-2-1-3-13(18)9(10)7-17-12-5-4-8(16)6-11(12)15/h1-6,17-18H,7H2
InChIKeyVAQOPXIJMUZKHE-UHFFFAOYSA-N
MW286.13 g/mol
LogP4.45
Rot. Bonds3

About 3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol

3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol (PubChem CID 114317924) has the molecular formula C13H10Cl2FNO and a molecular weight of 286.13 g/mol. Its IUPAC name is 3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol
PubChem CID114317924
Molecular FormulaC13H10Cl2FNO
Molecular Weight286.13 g/mol
Exact Mass285.01
IUPAC Name3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol
SMILESOc1cccc(Cl)c1CNc1ccc(F)cc1Cl
InChIInChI=1S/C13H10Cl2FNO/c14-10-2-1-3-13(18)9(10)7-17-12-5-4-8(16)6-11(12)15/h1-6,17-18H,7H2
InChIKeyVAQOPXIJMUZKHE-UHFFFAOYSA-N
XLogP4.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol
CID 107633445
N-[(2,6-dichlorophenyl)methyl]-4-fluoro-2-methylaniline
CID 29043434
2-chloro-N-[(2-chlorophenyl)methyl]-4-fluoroaniline
CID 28878906
3-chloro-2-[(2-chloro-4-nitroanilino)methyl]phenol
CID 114317990
2-[(2-bromo-4-chloroanilino)methyl]-3-chlorophenol
CID 114318253
3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol
CID 115564169
3-chloro-2-[[(2,5-difluorophenyl)methylamino]methyl]phenol
CID 78960259
3-chloro-2-[[2-fluoro-5-(trifluoromethyl)anilino]methyl]phenol
CID 114318204
2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol
CID 107788099
3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol
CID 69380420
3-chloro-2-[(2-fluoro-5-methoxyanilino)methyl]phenol
CID 114318245
3-chloro-2-[(2-iodoanilino)methyl]phenol
CID 113276494

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol (CID 114317924) is 3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol is Oc1cccc(Cl)c1CNc1ccc(F)cc1Cl.
What is the InChIKey of 3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol?
The InChIKey is VAQOPXIJMUZKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FNO/c14-10-2-1-3-13(18)9(10)7-17-12-5-4-8(16)6-11(12)15/h1-6,17-18H,7H2.
What are the key properties of 3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol?
3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol has a molecular weight of 286.13 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol is sourced from PubChem (CID 114317924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).