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

C12H16F3NO — CID 84737494

IUPAC3-[4-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propan-1-amine
SMILESCOC(c1ccc(CCCN)cc1)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-17-11(12(13,14)15)10-6-4-9(5-7-10)3-2-8-16/h4-7,11H,2-3,8,16H2,1H3
InChIKeyDTMDVBDICQOKET-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.83
Rot. Bonds5

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

3-[4-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propan-1-amine (PubChem CID 84737494) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propan-1-amine
PubChem CID84737494
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name3-[4-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propan-1-amine
SMILESCOC(c1ccc(CCCN)cc1)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-17-11(12(13,14)15)10-6-4-9(5-7-10)3-2-8-16/h4-7,11H,2-3,8,16H2,1H3
InChIKeyDTMDVBDICQOKET-UHFFFAOYSA-N
XLogP2.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propan-1-amine?
The IUPAC name of 3-[4-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propan-1-amine (CID 84737494) is 3-[4-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propan-1-amine.
What is the SMILES notation for 3-[4-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propan-1-amine?
The canonical SMILES for 3-[4-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propan-1-amine is COC(c1ccc(CCCN)cc1)C(F)(F)F.
What is the InChIKey of 3-[4-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propan-1-amine?
The InChIKey is DTMDVBDICQOKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-17-11(12(13,14)15)10-6-4-9(5-7-10)3-2-8-16/h4-7,11H,2-3,8,16H2,1H3.
What are the key properties of 3-[4-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propan-1-amine?
3-[4-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propan-1-amine has a molecular weight of 247.26 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propan-1-amine is sourced from PubChem (CID 84737494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).