2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol

C14H12Cl2FNO — CID 55119072

IUPAC2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol
SMILESCc1cc(NCc2cc(Cl)cc(Cl)c2O)ccc1F
InChIInChI=1S/C14H12Cl2FNO/c1-8-4-11(2-3-13(8)17)18-7-9-5-10(15)6-12(16)14(9)19/h2-6,18-19H,7H2,1H3
InChIKeyVGRNXGPQLDWSOU-UHFFFAOYSA-N
MW300.16 g/mol
LogP4.76
Rot. Bonds3

About 2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol

2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol (PubChem CID 55119072) has the molecular formula C14H12Cl2FNO and a molecular weight of 300.16 g/mol. Its IUPAC name is 2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol
PubChem CID55119072
Molecular FormulaC14H12Cl2FNO
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Name2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol
SMILESCc1cc(NCc2cc(Cl)cc(Cl)c2O)ccc1F
InChIInChI=1S/C14H12Cl2FNO/c1-8-4-11(2-3-13(8)17)18-7-9-5-10(15)6-12(16)14(9)19/h2-6,18-19H,7H2,1H3
InChIKeyVGRNXGPQLDWSOU-UHFFFAOYSA-N
XLogP4.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 54.76
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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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol (CID 55119072) is 2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol is Cc1cc(NCc2cc(Cl)cc(Cl)c2O)ccc1F.
What is the InChIKey of 2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol?
The InChIKey is VGRNXGPQLDWSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FNO/c1-8-4-11(2-3-13(8)17)18-7-9-5-10(15)6-12(16)14(9)19/h2-6,18-19H,7H2,1H3.
What are the key properties of 2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol?
2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol has a molecular weight of 300.16 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol is sourced from PubChem (CID 55119072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).