(2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde

C15H16F3NO2 — CID 177205793

IUPAC(2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde
SMILESC[C@@H]1CC[C@@H]2COc3cc(C(F)(F)F)ccc3[C@@H]2N1C=O
InChIInChI=1S/C15H16F3NO2/c1-9-2-3-10-7-21-13-6-11(15(16,17)18)4-5-12(13)14(10)19(9)8-20/h4-6,8-10,14H,2-3,7H2,1H3/t9-,10-,14-/m1/s1
InChIKeyPMNNORAJDVXMRJ-GPCCPHFNSA-N
MW299.29 g/mol
LogP3.40
Rot. Bonds1

About (2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde

(2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde (PubChem CID 177205793) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is (2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde.

Molecular Properties

Compound Name(2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde
PubChem CID177205793
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name(2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde
SMILESC[C@@H]1CC[C@@H]2COc3cc(C(F)(F)F)ccc3[C@@H]2N1C=O
InChIInChI=1S/C15H16F3NO2/c1-9-2-3-10-7-21-13-6-11(15(16,17)18)4-5-12(13)14(10)19(9)8-20/h4-6,8-10,14H,2-3,7H2,1H3/t9-,10-,14-/m1/s1
InChIKeyPMNNORAJDVXMRJ-GPCCPHFNSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-ol
CID 177205428
3,3-difluoro-7-(trifluoromethyl)-2,4-dihydrochromene-4-carbaldehyde
CID 174668791
4-chloro-7-(trifluoromethyl)-3,4-dihydro-2H-chromene
CID 89103867
1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol
CID 177005184
1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine
CID 170760040
(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
(3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one
CID 177204866
(1R)-1-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 118084320
tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 171823464
2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)benzaldehyde
CID 18455608
[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methanol
CID 73424795
3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837582

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde?
The IUPAC name of (2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde (CID 177205793) is (2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde.
What is the SMILES notation for (2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde?
The canonical SMILES for (2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde is C[C@@H]1CC[C@@H]2COc3cc(C(F)(F)F)ccc3[C@@H]2N1C=O.
What is the InChIKey of (2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde?
The InChIKey is PMNNORAJDVXMRJ-GPCCPHFNSA-N. The full InChI is InChI=1S/C15H16F3NO2/c1-9-2-3-10-7-21-13-6-11(15(16,17)18)4-5-12(13)14(10)19(9)8-20/h4-6,8-10,14H,2-3,7H2,1H3/t9-,10-,14-/m1/s1.
What are the key properties of (2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde?
(2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde has a molecular weight of 299.29 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde is sourced from PubChem (CID 177205793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).