2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine

C15H13F3N2 — CID 43175754

IUPAC2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine
SMILESNc1ccc2c(c1)CN(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C15H13F3N2/c16-15(17,18)12-2-1-3-14(7-12)20-8-10-4-5-13(19)6-11(10)9-20/h1-7H,8-9,19H2
InChIKeyXBKIIUXFIRDPHN-UHFFFAOYSA-N
MW278.28 g/mol
LogP3.81
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine

2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine (PubChem CID 43175754) has the molecular formula C15H13F3N2 and a molecular weight of 278.28 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine
PubChem CID43175754
Molecular FormulaC15H13F3N2
Molecular Weight278.28 g/mol
Exact Mass278.10
IUPAC Name2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine
SMILESNc1ccc2c(c1)CN(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C15H13F3N2/c16-15(17,18)12-2-1-3-14(7-12)20-8-10-4-5-13(19)6-11(10)9-20/h1-7H,8-9,19H2
InChIKeyXBKIIUXFIRDPHN-UHFFFAOYSA-N
XLogP3.81
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine (CID 43175754) is 2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine is Nc1ccc2c(c1)CN(c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine?
The InChIKey is XBKIIUXFIRDPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2/c16-15(17,18)12-2-1-3-14(7-12)20-8-10-4-5-13(19)6-11(10)9-20/h1-7H,8-9,19H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine?
2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine has a molecular weight of 278.28 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine is sourced from PubChem (CID 43175754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).