1-anthracen-9-yl-2,2,2-trifluoroethanamine

C16H12F3N — CID 77128545

IUPAC1-anthracen-9-yl-2,2,2-trifluoroethanamine
SMILESNC(c1c2ccccc2cc2ccccc12)C(F)(F)F
InChIInChI=1S/C16H12F3N/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H,20H2
InChIKeyKKAPHUQWVJTVRZ-UHFFFAOYSA-N
MW275.27 g/mol
LogP4.56
Rot. Bonds1

About 1-anthracen-9-yl-2,2,2-trifluoroethanamine

1-anthracen-9-yl-2,2,2-trifluoroethanamine (PubChem CID 77128545) has the molecular formula C16H12F3N and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-anthracen-9-yl-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name1-anthracen-9-yl-2,2,2-trifluoroethanamine
PubChem CID77128545
Molecular FormulaC16H12F3N
Molecular Weight275.27 g/mol
Exact Mass275.09
IUPAC Name1-anthracen-9-yl-2,2,2-trifluoroethanamine
SMILESNC(c1c2ccccc2cc2ccccc12)C(F)(F)F
InChIInChI=1S/C16H12F3N/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H,20H2
InChIKeyKKAPHUQWVJTVRZ-UHFFFAOYSA-N
XLogP4.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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alpha-Methyl-2-naphthaleneethanamine
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CID 6101856
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Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-2,2,2-trifluoroethanamine?
The IUPAC name of 1-anthracen-9-yl-2,2,2-trifluoroethanamine (CID 77128545) is 1-anthracen-9-yl-2,2,2-trifluoroethanamine.
What is the SMILES notation for 1-anthracen-9-yl-2,2,2-trifluoroethanamine?
The canonical SMILES for 1-anthracen-9-yl-2,2,2-trifluoroethanamine is NC(c1c2ccccc2cc2ccccc12)C(F)(F)F.
What is the InChIKey of 1-anthracen-9-yl-2,2,2-trifluoroethanamine?
The InChIKey is KKAPHUQWVJTVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H,20H2.
What are the key properties of 1-anthracen-9-yl-2,2,2-trifluoroethanamine?
1-anthracen-9-yl-2,2,2-trifluoroethanamine has a molecular weight of 275.27 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-2,2,2-trifluoroethanamine is sourced from PubChem (CID 77128545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).