4-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol

C15H19F3N2O — CID 82544678

IUPAC4-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol
SMILESNCC1c2cc(F)c(F)c(F)c2CN1C1CCC(O)CC1
InChIInChI=1S/C15H19F3N2O/c16-12-5-10-11(14(17)15(12)18)7-20(13(10)6-19)8-1-3-9(21)4-2-8/h5,8-9,13,21H,1-4,6-7,19H2
InChIKeyRDJBLTAOUUUHFX-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.22
Rot. Bonds2

About 4-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol

4-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol (PubChem CID 82544678) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol
PubChem CID82544678
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name4-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol
SMILESNCC1c2cc(F)c(F)c(F)c2CN1C1CCC(O)CC1
InChIInChI=1S/C15H19F3N2O/c16-12-5-10-11(14(17)15(12)18)7-20(13(10)6-19)8-1-3-9(21)4-2-8/h5,8-9,13,21H,1-4,6-7,19H2
InChIKeyRDJBLTAOUUUHFX-UHFFFAOYSA-N
XLogP2.22
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol?
The IUPAC name of 4-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol (CID 82544678) is 4-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol is NCC1c2cc(F)c(F)c(F)c2CN1C1CCC(O)CC1.
What is the InChIKey of 4-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol?
The InChIKey is RDJBLTAOUUUHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O/c16-12-5-10-11(14(17)15(12)18)7-20(13(10)6-19)8-1-3-9(21)4-2-8/h5,8-9,13,21H,1-4,6-7,19H2.
What are the key properties of 4-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol?
4-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol has a molecular weight of 300.32 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 82544678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).