2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine

C9H9ClF3NO — CID 18961233

IUPAC2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine
SMILESNCCOc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H9ClF3NO/c10-7-5-6(9(11,12)13)1-2-8(7)15-4-3-14/h1-2,5H,3-4,14H2
InChIKeyMRGRSCFBUATVPF-UHFFFAOYSA-N
MW239.62 g/mol
LogP2.70
Rot. Bonds3

About 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine

2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine (PubChem CID 18961233) has the molecular formula C9H9ClF3NO and a molecular weight of 239.62 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine
PubChem CID18961233
Molecular FormulaC9H9ClF3NO
Molecular Weight239.62 g/mol
Exact Mass239.03
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine
SMILESNCCOc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H9ClF3NO/c10-7-5-6(9(11,12)13)1-2-8(7)15-4-3-14/h1-2,5H,3-4,14H2
InChIKeyMRGRSCFBUATVPF-UHFFFAOYSA-N
XLogP2.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine (CID 18961233) is 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine is NCCOc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine?
The InChIKey is MRGRSCFBUATVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO/c10-7-5-6(9(11,12)13)1-2-8(7)15-4-3-14/h1-2,5H,3-4,14H2.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine?
2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine has a molecular weight of 239.62 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenoxy]ethanamine is sourced from PubChem (CID 18961233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).