2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylethanamine

C16H15ClF3NO — CID 67774711

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylethanamine
SMILESCNCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H15ClF3NO/c1-21-9-8-11-2-4-12(5-3-11)22-13-6-7-15(17)14(10-13)16(18,19)20/h2-7,10,21H,8-9H2,1H3
InChIKeyVTUPAEQEBWRYHW-UHFFFAOYSA-N
MW329.75 g/mol
LogP4.91
Rot. Bonds5

About 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylethanamine

2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylethanamine (PubChem CID 67774711) has the molecular formula C16H15ClF3NO and a molecular weight of 329.75 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylethanamine
PubChem CID67774711
Molecular FormulaC16H15ClF3NO
Molecular Weight329.75 g/mol
Exact Mass329.08
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylethanamine
SMILESCNCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H15ClF3NO/c1-21-9-8-11-2-4-12(5-3-11)22-13-6-7-15(17)14(10-13)16(18,19)20/h2-7,10,21H,8-9H2,1H3
InChIKeyVTUPAEQEBWRYHW-UHFFFAOYSA-N
XLogP4.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylethanamine?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylethanamine (CID 67774711) is 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylethanamine?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylethanamine is CNCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylethanamine?
The InChIKey is VTUPAEQEBWRYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO/c1-21-9-8-11-2-4-12(5-3-11)22-13-6-7-15(17)14(10-13)16(18,19)20/h2-7,10,21H,8-9H2,1H3.
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylethanamine?
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylethanamine has a molecular weight of 329.75 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylethanamine is sourced from PubChem (CID 67774711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).