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

C20H21F3N2 — CID 11523077

IUPAC(1S,2R,5S)-5-(1,3-dihydroisoindol-2-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2Cc3ccccc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C20H21F3N2/c21-17-9-19(23)18(22)8-16(17)15-6-5-14(7-20(15)24)25-10-12-3-1-2-4-13(12)11-25/h1-4,8-9,14-15,20H,5-7,10-11,24H2/t14-,15+,20-/m0/s1
InChIKeyHODJCMYQBLFCSM-MDOVXXIYSA-N
MW346.40 g/mol
LogP4.08
Rot. Bonds2

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

(1S,2R,5S)-5-(1,3-dihydroisoindol-2-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (PubChem CID 11523077) has the molecular formula C20H21F3N2 and a molecular weight of 346.40 g/mol. Its IUPAC name is (1S,2R,5S)-5-(1,3-dihydroisoindol-2-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2R,5S)-5-(1,3-dihydroisoindol-2-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
PubChem CID11523077
Molecular FormulaC20H21F3N2
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name(1S,2R,5S)-5-(1,3-dihydroisoindol-2-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2Cc3ccccc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C20H21F3N2/c21-17-9-19(23)18(22)8-16(17)15-6-5-14(7-20(15)24)25-10-12-3-1-2-4-13(12)11-25/h1-4,8-9,14-15,20H,5-7,10-11,24H2/t14-,15+,20-/m0/s1
InChIKeyHODJCMYQBLFCSM-MDOVXXIYSA-N
XLogP4.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 54.08
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-(1,3-dihydroisoindol-2-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The IUPAC name of (1S,2R,5S)-5-(1,3-dihydroisoindol-2-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (CID 11523077) is (1S,2R,5S)-5-(1,3-dihydroisoindol-2-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.
What is the SMILES notation for (1S,2R,5S)-5-(1,3-dihydroisoindol-2-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The canonical SMILES for (1S,2R,5S)-5-(1,3-dihydroisoindol-2-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is N[C@H]1C[C@@H](N2Cc3ccccc3C2)CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (1S,2R,5S)-5-(1,3-dihydroisoindol-2-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The InChIKey is HODJCMYQBLFCSM-MDOVXXIYSA-N. The full InChI is InChI=1S/C20H21F3N2/c21-17-9-19(23)18(22)8-16(17)15-6-5-14(7-20(15)24)25-10-12-3-1-2-4-13(12)11-25/h1-4,8-9,14-15,20H,5-7,10-11,24H2/t14-,15+,20-/m0/s1.
What are the key properties of (1S,2R,5S)-5-(1,3-dihydroisoindol-2-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
(1S,2R,5S)-5-(1,3-dihydroisoindol-2-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine has a molecular weight of 346.40 g/mol, XLogP of 4.08, 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-(1,3-dihydroisoindol-2-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is sourced from PubChem (CID 11523077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).