(1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

C21H20F6N2 — CID 11531729

IUPAC(1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2Cc3ccc(C(F)(F)F)cc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C21H20F6N2/c22-17-8-19(24)18(23)7-16(17)15-4-3-14(6-20(15)28)29-9-11-1-2-13(21(25,26)27)5-12(11)10-29/h1-2,5,7-8,14-15,20H,3-4,6,9-10,28H2/t14-,15+,20-/m0/s1
InChIKeyGDZXWEGSUHRBMB-MDOVXXIYSA-N
MW414.39 g/mol
LogP5.10
Rot. Bonds2

About (1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

(1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (PubChem CID 11531729) has the molecular formula C21H20F6N2 and a molecular weight of 414.39 g/mol. Its IUPAC name is (1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
PubChem CID11531729
Molecular FormulaC21H20F6N2
Molecular Weight414.39 g/mol
Exact Mass414.15
IUPAC Name(1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2Cc3ccc(C(F)(F)F)cc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C21H20F6N2/c22-17-8-19(24)18(23)7-16(17)15-4-3-14(6-20(15)28)29-9-11-1-2-13(21(25,26)27)5-12(11)10-29/h1-2,5,7-8,14-15,20H,3-4,6,9-10,28H2/t14-,15+,20-/m0/s1
InChIKeyGDZXWEGSUHRBMB-MDOVXXIYSA-N
XLogP5.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The IUPAC name of (1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (CID 11531729) is (1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.
What is the SMILES notation for (1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The canonical SMILES for (1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is N[C@H]1C[C@@H](N2Cc3ccc(C(F)(F)F)cc3C2)CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The InChIKey is GDZXWEGSUHRBMB-MDOVXXIYSA-N. The full InChI is InChI=1S/C21H20F6N2/c22-17-8-19(24)18(23)7-16(17)15-4-3-14(6-20(15)28)29-9-11-1-2-13(21(25,26)27)5-12(11)10-29/h1-2,5,7-8,14-15,20H,3-4,6,9-10,28H2/t14-,15+,20-/m0/s1.
What are the key properties of (1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
(1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine has a molecular weight of 414.39 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is sourced from PubChem (CID 11531729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).