2-bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol

C16H15BrF3NO — CID 69099540

IUPAC2-bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol
SMILESOc1ccc(CCNCc2ccc(C(F)(F)F)cc2)cc1Br
InChIInChI=1S/C16H15BrF3NO/c17-14-9-11(3-6-15(14)22)7-8-21-10-12-1-4-13(5-2-12)16(18,19)20/h1-6,9,21-22H,7-8,10H2
InChIKeyANAHBHVLRMYFET-UHFFFAOYSA-N
MW374.20 g/mol
LogP4.51
Rot. Bonds5

About 2-bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol

2-bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol (PubChem CID 69099540) has the molecular formula C16H15BrF3NO and a molecular weight of 374.20 g/mol. Its IUPAC name is 2-bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol
PubChem CID69099540
Molecular FormulaC16H15BrF3NO
Molecular Weight374.20 g/mol
Exact Mass373.03
IUPAC Name2-bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol
SMILESOc1ccc(CCNCc2ccc(C(F)(F)F)cc2)cc1Br
InChIInChI=1S/C16H15BrF3NO/c17-14-9-11(3-6-15(14)22)7-8-21-10-12-1-4-13(5-2-12)16(18,19)20/h1-6,9,21-22H,7-8,10H2
InChIKeyANAHBHVLRMYFET-UHFFFAOYSA-N
XLogP4.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol?
The IUPAC name of 2-bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol (CID 69099540) is 2-bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol.
What is the SMILES notation for 2-bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol?
The canonical SMILES for 2-bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol is Oc1ccc(CCNCc2ccc(C(F)(F)F)cc2)cc1Br.
What is the InChIKey of 2-bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol?
The InChIKey is ANAHBHVLRMYFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3NO/c17-14-9-11(3-6-15(14)22)7-8-21-10-12-1-4-13(5-2-12)16(18,19)20/h1-6,9,21-22H,7-8,10H2.
What are the key properties of 2-bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol?
2-bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol has a molecular weight of 374.20 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol is sourced from PubChem (CID 69099540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).