4-chloro-2-[[(3,4-difluorophenyl)methylamino]methyl]phenol;hydrochloride

C14H13Cl2F2NO — CID 25163920

IUPAC4-chloro-2-[[(3,4-difluorophenyl)methylamino]methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Cl)cc1CNCc1ccc(F)c(F)c1
InChIInChI=1S/C14H12ClF2NO.ClH/c15-11-2-4-14(19)10(6-11)8-18-7-9-1-3-12(16)13(17)5-9;/h1-6,18-19H,7-8H2;1H
InChIKeySQOPXFFFMYJQSY-UHFFFAOYSA-N
MW320.17 g/mol
LogP4.04
Rot. Bonds4

About 4-chloro-2-[[(3,4-difluorophenyl)methylamino]methyl]phenol;hydrochloride

4-chloro-2-[[(3,4-difluorophenyl)methylamino]methyl]phenol;hydrochloride (PubChem CID 25163920) has the molecular formula C14H13Cl2F2NO and a molecular weight of 320.17 g/mol. Its IUPAC name is 4-chloro-2-[[(3,4-difluorophenyl)methylamino]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-[[(3,4-difluorophenyl)methylamino]methyl]phenol;hydrochloride
PubChem CID25163920
Molecular FormulaC14H13Cl2F2NO
Molecular Weight320.17 g/mol
Exact Mass319.03
IUPAC Name4-chloro-2-[[(3,4-difluorophenyl)methylamino]methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Cl)cc1CNCc1ccc(F)c(F)c1
InChIInChI=1S/C14H12ClF2NO.ClH/c15-11-2-4-14(19)10(6-11)8-18-7-9-1-3-12(16)13(17)5-9;/h1-6,18-19H,7-8H2;1H
InChIKeySQOPXFFFMYJQSY-UHFFFAOYSA-N
XLogP4.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 54.04
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 4-chloro-2-[[(3,4-difluorophenyl)methylamino]methyl]phenol;hydrochloride?
The IUPAC name of 4-chloro-2-[[(3,4-difluorophenyl)methylamino]methyl]phenol;hydrochloride (CID 25163920) is 4-chloro-2-[[(3,4-difluorophenyl)methylamino]methyl]phenol;hydrochloride.
What is the SMILES notation for 4-chloro-2-[[(3,4-difluorophenyl)methylamino]methyl]phenol;hydrochloride?
The canonical SMILES for 4-chloro-2-[[(3,4-difluorophenyl)methylamino]methyl]phenol;hydrochloride is Cl.Oc1ccc(Cl)cc1CNCc1ccc(F)c(F)c1.
What is the InChIKey of 4-chloro-2-[[(3,4-difluorophenyl)methylamino]methyl]phenol;hydrochloride?
The InChIKey is SQOPXFFFMYJQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2NO.ClH/c15-11-2-4-14(19)10(6-11)8-18-7-9-1-3-12(16)13(17)5-9;/h1-6,18-19H,7-8H2;1H.
What are the key properties of 4-chloro-2-[[(3,4-difluorophenyl)methylamino]methyl]phenol;hydrochloride?
4-chloro-2-[[(3,4-difluorophenyl)methylamino]methyl]phenol;hydrochloride has a molecular weight of 320.17 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(3,4-difluorophenyl)methylamino]methyl]phenol;hydrochloride is sourced from PubChem (CID 25163920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).