3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine

C11H14F3N — CID 84682649

IUPAC3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine
SMILESNCCCc1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C11H14F3N/c12-11(13,14)8-10-5-3-9(4-6-10)2-1-7-15/h3-6H,1-2,7-8,15H2
InChIKeyBRMXVXVVWAHAQL-UHFFFAOYSA-N
MW217.23 g/mol
LogP2.68
Rot. Bonds4

About 3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine

3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine (PubChem CID 84682649) has the molecular formula C11H14F3N and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine
PubChem CID84682649
Molecular FormulaC11H14F3N
Molecular Weight217.23 g/mol
Exact Mass217.11
IUPAC Name3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine
SMILESNCCCc1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C11H14F3N/c12-11(13,14)8-10-5-3-9(4-6-10)2-1-7-15/h3-6H,1-2,7-8,15H2
InChIKeyBRMXVXVVWAHAQL-UHFFFAOYSA-N
XLogP2.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine?
The IUPAC name of 3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine (CID 84682649) is 3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine is NCCCc1ccc(CC(F)(F)F)cc1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine?
The InChIKey is BRMXVXVVWAHAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N/c12-11(13,14)8-10-5-3-9(4-6-10)2-1-7-15/h3-6H,1-2,7-8,15H2.
What are the key properties of 3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine?
3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine has a molecular weight of 217.23 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine is sourced from PubChem (CID 84682649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).