(2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol

C25H34F3NO2 — CID 139554376

IUPAC(2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol
SMILESCC1CCC(C=NC(O)[C@H](C)[C@H]2CC[C@@H]3c4ccc(C(F)(F)F)cc4OCC3C2)CC1
InChIInChI=1S/C25H34F3NO2/c1-15-3-5-17(6-4-15)13-29-24(30)16(2)18-7-9-21-19(11-18)14-31-23-12-20(25(26,27)28)8-10-22(21)23/h8,10,12-13,15-19,21,24,30H,3-7,9,11,14H2,1-2H3/t15?,16-,17?,18+,19?,21+,24?/m1/s1
InChIKeyKFCNDEVALCRASH-YZKIUYNVSA-N
MW437.55 g/mol
LogP6.45
Rot. Bonds4

About (2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol

(2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol (PubChem CID 139554376) has the molecular formula C25H34F3NO2 and a molecular weight of 437.55 g/mol. Its IUPAC name is (2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol
PubChem CID139554376
Molecular FormulaC25H34F3NO2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name(2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol
SMILESCC1CCC(C=NC(O)[C@H](C)[C@H]2CC[C@@H]3c4ccc(C(F)(F)F)cc4OCC3C2)CC1
InChIInChI=1S/C25H34F3NO2/c1-15-3-5-17(6-4-15)13-29-24(30)16(2)18-7-9-21-19(11-18)14-31-23-12-20(25(26,27)28)8-10-22(21)23/h8,10,12-13,15-19,21,24,30H,3-7,9,11,14H2,1-2H3/t15?,16-,17?,18+,19?,21+,24?/m1/s1
InChIKeyKFCNDEVALCRASH-YZKIUYNVSA-N
XLogP6.45
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol with MolForge

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Related Compounds

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CID 177205428
(2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde
CID 177205793
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4-chloro-7-(trifluoromethyl)-3,4-dihydro-2H-chromene
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CID 117202643
2-[2-methyl-4-(trifluoromethyl)phenyl]-4-propan-2-ylcyclohexan-1-amine
CID 102756361
4-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 102756356
2-[2-methyl-4-(trifluoromethyl)phenyl]cyclobutan-1-amine
CID 102756353
[2-bromo-5-(trifluoromethyl)phenyl]-(4-methylcyclohexyl)methanamine
CID 104987940
1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene
CID 83149862
N-[(3-methylcyclopentyl)-[3-(trifluoromethyl)phenyl]methyl]ethanamine
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CID 105103094

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol?
The IUPAC name of (2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol (CID 139554376) is (2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol.
What is the SMILES notation for (2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol?
The canonical SMILES for (2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol is CC1CCC(C=NC(O)[C@H](C)[C@H]2CC[C@@H]3c4ccc(C(F)(F)F)cc4OCC3C2)CC1.
What is the InChIKey of (2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol?
The InChIKey is KFCNDEVALCRASH-YZKIUYNVSA-N. The full InChI is InChI=1S/C25H34F3NO2/c1-15-3-5-17(6-4-15)13-29-24(30)16(2)18-7-9-21-19(11-18)14-31-23-12-20(25(26,27)28)8-10-22(21)23/h8,10,12-13,15-19,21,24,30H,3-7,9,11,14H2,1-2H3/t15?,16-,17?,18+,19?,21+,24?/m1/s1.
What are the key properties of (2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol?
(2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol has a molecular weight of 437.55 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(8S,10aS)-3-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl]-1-[(4-methylcyclohexyl)methylideneamino]propan-1-ol is sourced from PubChem (CID 139554376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).