N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline

C22H20F3NO2 — CID 118667246

IUPACN-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESCC1=C(C)C2(C(Nc3ccccc3)c3ccc(OC(F)(F)F)cc3)C=C[C@@H]1O2
InChIInChI=1S/C22H20F3NO2/c1-14-15(2)21(13-12-19(14)28-21)20(26-17-6-4-3-5-7-17)16-8-10-18(11-9-16)27-22(23,24)25/h3-13,19-20,26H,1-2H3/t19-,20?,21?/m0/s1
InChIKeyCUVLWTDIFSPQTK-MWXLCCTBSA-N
MW387.40 g/mol
LogP5.78
Rot. Bonds5

About N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline

N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline (PubChem CID 118667246) has the molecular formula C22H20F3NO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound NameN-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline
PubChem CID118667246
Molecular FormulaC22H20F3NO2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC NameN-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESCC1=C(C)C2(C(Nc3ccccc3)c3ccc(OC(F)(F)F)cc3)C=C[C@@H]1O2
InChIInChI=1S/C22H20F3NO2/c1-14-15(2)21(13-12-19(14)28-21)20(26-17-6-4-3-5-7-17)16-8-10-18(11-9-16)27-22(23,24)25/h3-13,19-20,26H,1-2H3/t19-,20?,21?/m0/s1
InChIKeyCUVLWTDIFSPQTK-MWXLCCTBSA-N
XLogP5.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline?
The IUPAC name of N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline (CID 118667246) is N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline.
What is the SMILES notation for N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline?
The canonical SMILES for N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline is CC1=C(C)C2(C(Nc3ccccc3)c3ccc(OC(F)(F)F)cc3)C=C[C@@H]1O2.
What is the InChIKey of N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline?
The InChIKey is CUVLWTDIFSPQTK-MWXLCCTBSA-N. The full InChI is InChI=1S/C22H20F3NO2/c1-14-15(2)21(13-12-19(14)28-21)20(26-17-6-4-3-5-7-17)16-8-10-18(11-9-16)27-22(23,24)25/h3-13,19-20,26H,1-2H3/t19-,20?,21?/m0/s1.
What are the key properties of N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline?
N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline has a molecular weight of 387.40 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 118667246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).