2-(aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride

C8H7Cl3F3NO — CID 45259749

IUPAC2-(aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride
SMILESCl.NCc1c(O)c(C(F)(F)F)cc(Cl)c1Cl
InChIInChI=1S/C8H6Cl2F3NO.ClH/c9-5-1-4(8(11,12)13)7(15)3(2-14)6(5)10;/h1,15H,2,14H2;1H
InChIKeyWPTYWBPUZOKNRO-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.60
Rot. Bonds1

About 2-(aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride

2-(aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride (PubChem CID 45259749) has the molecular formula C8H7Cl3F3NO and a molecular weight of 296.50 g/mol. Its IUPAC name is 2-(aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride
PubChem CID45259749
Molecular FormulaC8H7Cl3F3NO
Molecular Weight296.50 g/mol
Exact Mass294.95
IUPAC Name2-(aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride
SMILESCl.NCc1c(O)c(C(F)(F)F)cc(Cl)c1Cl
InChIInChI=1S/C8H6Cl2F3NO.ClH/c9-5-1-4(8(11,12)13)7(15)3(2-14)6(5)10;/h1,15H,2,14H2;1H
InChIKeyWPTYWBPUZOKNRO-UHFFFAOYSA-N
XLogP3.60
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.60
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-(aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride (CID 45259749) is 2-(aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride is Cl.NCc1c(O)c(C(F)(F)F)cc(Cl)c1Cl.
What is the InChIKey of 2-(aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride?
The InChIKey is WPTYWBPUZOKNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2F3NO.ClH/c9-5-1-4(8(11,12)13)7(15)3(2-14)6(5)10;/h1,15H,2,14H2;1H.
What are the key properties of 2-(aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride?
2-(aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride has a molecular weight of 296.50 g/mol, XLogP of 3.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3,4-dichloro-6-(trifluoromethyl)phenol;hydrochloride is sourced from PubChem (CID 45259749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).