2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol

C14H11ClF3NO2 — CID 103947763

IUPAC2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CNc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C14H11ClF3NO2/c15-11-6-10(2-4-13(11)21-14(17)18)19-7-8-5-9(16)1-3-12(8)20/h1-6,14,19-20H,7H2
InChIKeyXWXHXVZIEOVMAE-UHFFFAOYSA-N
MW317.69 g/mol
LogP4.40
Rot. Bonds5

About 2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol

2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol (PubChem CID 103947763) has the molecular formula C14H11ClF3NO2 and a molecular weight of 317.69 g/mol. Its IUPAC name is 2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol
PubChem CID103947763
Molecular FormulaC14H11ClF3NO2
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CNc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C14H11ClF3NO2/c15-11-6-10(2-4-13(11)21-14(17)18)19-7-8-5-9(16)1-3-12(8)20/h1-6,14,19-20H,7H2
InChIKeyXWXHXVZIEOVMAE-UHFFFAOYSA-N
XLogP4.40
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]phenol
CID 107678079
3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline
CID 28553815
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 114452169
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445564
3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663580
3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline
CID 28622662
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)acetamide
CID 4842173
4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol
CID 43727146
3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 28555690
3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120551
2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol
CID 107694554
2-[3-chloro-4-(difluoromethoxy)anilino]-N-(3-fluorophenyl)acetamide
CID 9103360

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol?
The IUPAC name of 2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol (CID 103947763) is 2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol is Oc1ccc(F)cc1CNc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol?
The InChIKey is XWXHXVZIEOVMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO2/c15-11-6-10(2-4-13(11)21-14(17)18)19-7-8-5-9(16)1-3-12(8)20/h1-6,14,19-20H,7H2.
What are the key properties of 2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol?
2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol has a molecular weight of 317.69 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol is sourced from PubChem (CID 103947763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).