[4,5,6-trifluoro-2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine

C14H17F3N2O — CID 82544698

IUPAC[4,5,6-trifluoro-2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESNCC1c2cc(F)c(F)c(F)c2CN1CC1CCCO1
InChIInChI=1S/C14H17F3N2O/c15-11-4-9-10(13(16)14(11)17)7-19(12(9)5-18)6-8-2-1-3-20-8/h4,8,12H,1-3,5-7,18H2
InChIKeyBJUQRSPMOSAZKQ-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.10
Rot. Bonds3

About [4,5,6-trifluoro-2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine

[4,5,6-trifluoro-2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 82544698) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is [4,5,6-trifluoro-2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[4,5,6-trifluoro-2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID82544698
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name[4,5,6-trifluoro-2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESNCC1c2cc(F)c(F)c(F)c2CN1CC1CCCO1
InChIInChI=1S/C14H17F3N2O/c15-11-4-9-10(13(16)14(11)17)7-19(12(9)5-18)6-8-2-1-3-20-8/h4,8,12H,1-3,5-7,18H2
InChIKeyBJUQRSPMOSAZKQ-UHFFFAOYSA-N
XLogP2.10
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 127023383
1-(Tetrahydrofuran-2-yl)-N-(2-(trifluoromethyl)benzyl)methanamine
CID 5295038
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine
CID 71921440
(2R)-2-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine
CID 66690998
(3S)-N-[(3R)-oxolan-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69059620
(3S)-N-[(3S)-oxolan-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69062147
(3R)-N-[(3R)-oxolan-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69557794
1-[(2R)-oxolan-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 1510027
1-[(2S)-oxolan-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 1510028
[(2S)-oxolan-2-yl]methyl-[[2-(trifluoromethyl)phenyl]methyl]azanium
CID 7298330
[(2R)-oxolan-2-yl]methyl-[[2-(trifluoromethyl)phenyl]methyl]azanium
CID 7298331
1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 43179213

Frequently Asked Questions

What is the IUPAC name of [4,5,6-trifluoro-2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [4,5,6-trifluoro-2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine (CID 82544698) is [4,5,6-trifluoro-2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [4,5,6-trifluoro-2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [4,5,6-trifluoro-2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine is NCC1c2cc(F)c(F)c(F)c2CN1CC1CCCO1.
What is the InChIKey of [4,5,6-trifluoro-2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is BJUQRSPMOSAZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c15-11-4-9-10(13(16)14(11)17)7-19(12(9)5-18)6-8-2-1-3-20-8/h4,8,12H,1-3,5-7,18H2.
What are the key properties of [4,5,6-trifluoro-2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine?
[4,5,6-trifluoro-2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 286.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,6-trifluoro-2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 82544698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).