(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine

C12H13F6N — CID 57360645

IUPAC(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine
SMILESCCN[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F6N/c1-3-19-7(2)8-4-9(11(13,14)15)6-10(5-8)12(16,17)18/h4-7,19H,3H2,1-2H3/t7-/m0/s1
InChIKeyJIIKPRUZFBFLKD-ZETCQYMHSA-N
MW285.23 g/mol
LogP4.39
Rot. Bonds3

About (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine (PubChem CID 57360645) has the molecular formula C12H13F6N and a molecular weight of 285.23 g/mol. Its IUPAC name is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine
PubChem CID57360645
Molecular FormulaC12H13F6N
Molecular Weight285.23 g/mol
Exact Mass285.10
IUPAC Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine
SMILESCCN[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F6N/c1-3-19-7(2)8-4-9(11(13,14)15)6-10(5-8)12(16,17)18/h4-7,19H,3H2,1-2H3/t7-/m0/s1
InChIKeyJIIKPRUZFBFLKD-ZETCQYMHSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine?
The IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine (CID 57360645) is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine.
What is the SMILES notation for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine?
The canonical SMILES for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine is CCN[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine?
The InChIKey is JIIKPRUZFBFLKD-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F6N/c1-3-19-7(2)8-4-9(11(13,14)15)6-10(5-8)12(16,17)18/h4-7,19H,3H2,1-2H3/t7-/m0/s1.
What are the key properties of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine?
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine has a molecular weight of 285.23 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 57360645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).