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

C13H11ClFNO — CID 4913246

IUPAC2-[(4-chloro-3-fluoroanilino)methyl]phenol
SMILESOc1ccccc1CNc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H11ClFNO/c14-11-6-5-10(7-12(11)15)16-8-9-3-1-2-4-13(9)17/h1-7,16-17H,8H2
InChIKeyMASYENPCUXPZHR-UHFFFAOYSA-N
MW251.69 g/mol
LogP3.80
Rot. Bonds3

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

2-[(4-chloro-3-fluoroanilino)methyl]phenol (PubChem CID 4913246) has the molecular formula C13H11ClFNO and a molecular weight of 251.69 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluoroanilino)methyl]phenol.

Molecular Properties

Compound Name2-[(4-chloro-3-fluoroanilino)methyl]phenol
PubChem CID4913246
Molecular FormulaC13H11ClFNO
Molecular Weight251.69 g/mol
Exact Mass251.05
IUPAC Name2-[(4-chloro-3-fluoroanilino)methyl]phenol
SMILESOc1ccccc1CNc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H11ClFNO/c14-11-6-5-10(7-12(11)15)16-8-9-3-1-2-4-13(9)17/h1-7,16-17H,8H2
InChIKeyMASYENPCUXPZHR-UHFFFAOYSA-N
XLogP3.80
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 53.80
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

4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol
CID 43721464
2-[(3,4-dichloroanilino)methyl]phenol
CID 5078127
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol
CID 43721424
2-chloro-4-[(2,3-difluorophenyl)methylamino]phenol
CID 107678317
4-chloro-3-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791660
2-chloro-4-[(4-chloro-3-fluorophenyl)methylamino]phenol
CID 107678415
N-[(2-bromo-5-chlorophenyl)methyl]-4-chloro-3-fluoroaniline
CID 66159137
methyl 2-chloro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43672704
2-[(3-fluoroanilino)methyl]phenol
CID 27267422
2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 62318189
2-chloro-6-[(3-fluoro-4-methylanilino)methyl]phenol
CID 112553733
4-chloro-N-[(3-chlorophenyl)methyl]-3-fluoroaniline
CID 43721513

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluoroanilino)methyl]phenol?
The IUPAC name of 2-[(4-chloro-3-fluoroanilino)methyl]phenol (CID 4913246) is 2-[(4-chloro-3-fluoroanilino)methyl]phenol.
What is the SMILES notation for 2-[(4-chloro-3-fluoroanilino)methyl]phenol?
The canonical SMILES for 2-[(4-chloro-3-fluoroanilino)methyl]phenol is Oc1ccccc1CNc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(4-chloro-3-fluoroanilino)methyl]phenol?
The InChIKey is MASYENPCUXPZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO/c14-11-6-5-10(7-12(11)15)16-8-9-3-1-2-4-13(9)17/h1-7,16-17H,8H2.
What are the key properties of 2-[(4-chloro-3-fluoroanilino)methyl]phenol?
2-[(4-chloro-3-fluoroanilino)methyl]phenol has a molecular weight of 251.69 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluoroanilino)methyl]phenol is sourced from PubChem (CID 4913246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).