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

C11H12F5N — CID 84729115

IUPAC3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]propan-1-amine
SMILESNCCCc1ccccc1C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F5N/c12-10(13,11(14,15)16)9-6-2-1-4-8(9)5-3-7-17/h1-2,4,6H,3,5,7,17H2
InChIKeyUBFRLRADJILPNU-UHFFFAOYSA-N
MW253.21 g/mol
LogP3.23
Rot. Bonds4

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

3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]propan-1-amine (PubChem CID 84729115) has the molecular formula C11H12F5N and a molecular weight of 253.21 g/mol. Its IUPAC name is 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]propan-1-amine
PubChem CID84729115
Molecular FormulaC11H12F5N
Molecular Weight253.21 g/mol
Exact Mass253.09
IUPAC Name3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]propan-1-amine
SMILESNCCCc1ccccc1C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F5N/c12-10(13,11(14,15)16)9-6-2-1-4-8(9)5-3-7-17/h1-2,4,6H,3,5,7,17H2
InChIKeyUBFRLRADJILPNU-UHFFFAOYSA-N
XLogP3.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]propan-1-amine?
The IUPAC name of 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]propan-1-amine (CID 84729115) is 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]propan-1-amine.
What is the SMILES notation for 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]propan-1-amine?
The canonical SMILES for 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]propan-1-amine is NCCCc1ccccc1C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]propan-1-amine?
The InChIKey is UBFRLRADJILPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5N/c12-10(13,11(14,15)16)9-6-2-1-4-8(9)5-3-7-17/h1-2,4,6H,3,5,7,17H2.
What are the key properties of 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]propan-1-amine?
3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]propan-1-amine has a molecular weight of 253.21 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]propan-1-amine is sourced from PubChem (CID 84729115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).