(2-cyclopropyl-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl)methanamine

C12H13F3N2 — CID 82544719

IUPAC(2-cyclopropyl-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl)methanamine
SMILESNCC1c2cc(F)c(F)c(F)c2CN1C1CC1
InChIInChI=1S/C12H13F3N2/c13-9-3-7-8(11(14)12(9)15)5-17(6-1-2-6)10(7)4-16/h3,6,10H,1-2,4-5,16H2
InChIKeyCLKQUNYWZPJMLI-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.08
Rot. Bonds2

About (2-cyclopropyl-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl)methanamine

(2-cyclopropyl-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl)methanamine (PubChem CID 82544719) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is (2-cyclopropyl-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl)methanamine.

Molecular Properties

Compound Name(2-cyclopropyl-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl)methanamine
PubChem CID82544719
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name(2-cyclopropyl-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl)methanamine
SMILESNCC1c2cc(F)c(F)c(F)c2CN1C1CC1
InChIInChI=1S/C12H13F3N2/c13-9-3-7-8(11(14)12(9)15)5-17(6-1-2-6)10(7)4-16/h3,6,10H,1-2,4-5,16H2
InChIKeyCLKQUNYWZPJMLI-UHFFFAOYSA-N
XLogP2.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl)methanamine?
The IUPAC name of (2-cyclopropyl-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl)methanamine (CID 82544719) is (2-cyclopropyl-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl)methanamine.
What is the SMILES notation for (2-cyclopropyl-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl)methanamine?
The canonical SMILES for (2-cyclopropyl-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl)methanamine is NCC1c2cc(F)c(F)c(F)c2CN1C1CC1.
What is the InChIKey of (2-cyclopropyl-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl)methanamine?
The InChIKey is CLKQUNYWZPJMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c13-9-3-7-8(11(14)12(9)15)5-17(6-1-2-6)10(7)4-16/h3,6,10H,1-2,4-5,16H2.
What are the key properties of (2-cyclopropyl-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl)methanamine?
(2-cyclopropyl-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl)methanamine has a molecular weight of 242.24 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl)methanamine is sourced from PubChem (CID 82544719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).