4-chloro-2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol;hydrochloride

C15H14Cl2F3NO — CID 25161467

IUPAC4-chloro-2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Cl)cc1CNCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H13ClF3NO.ClH/c16-13-5-6-14(21)11(7-13)9-20-8-10-1-3-12(4-2-10)15(17,18)19;/h1-7,20-21H,8-9H2;1H
InChIKeyVKCGAPPYIBTXMF-UHFFFAOYSA-N
MW352.18 g/mol
LogP4.78
Rot. Bonds4

About 4-chloro-2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol;hydrochloride

4-chloro-2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol;hydrochloride (PubChem CID 25161467) has the molecular formula C15H14Cl2F3NO and a molecular weight of 352.18 g/mol. Its IUPAC name is 4-chloro-2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol;hydrochloride
PubChem CID25161467
Molecular FormulaC15H14Cl2F3NO
Molecular Weight352.18 g/mol
Exact Mass351.04
IUPAC Name4-chloro-2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Cl)cc1CNCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H13ClF3NO.ClH/c16-13-5-6-14(21)11(7-13)9-20-8-10-1-3-12(4-2-10)15(17,18)19;/h1-7,20-21H,8-9H2;1H
InChIKeyVKCGAPPYIBTXMF-UHFFFAOYSA-N
XLogP4.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 54.78
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-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol;hydrochloride?
The IUPAC name of 4-chloro-2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol;hydrochloride (CID 25161467) is 4-chloro-2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol;hydrochloride.
What is the SMILES notation for 4-chloro-2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol;hydrochloride?
The canonical SMILES for 4-chloro-2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol;hydrochloride is Cl.Oc1ccc(Cl)cc1CNCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-chloro-2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol;hydrochloride?
The InChIKey is VKCGAPPYIBTXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO.ClH/c16-13-5-6-14(21)11(7-13)9-20-8-10-1-3-12(4-2-10)15(17,18)19;/h1-7,20-21H,8-9H2;1H.
What are the key properties of 4-chloro-2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol;hydrochloride?
4-chloro-2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol;hydrochloride has a molecular weight of 352.18 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol;hydrochloride is sourced from PubChem (CID 25161467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).