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

C24H20F3NO6 — CID 158988845

IUPACbis(carbon dioxide);N-[[(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.O=C=O.O=C=O
InChIInChI=1S/C22H20F3NO2.2CO2/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;2*2-1-3/h3-13,19-20,26H,1-2H3;;/t19-,20?,21?;;/m0../s1
InChIKeyJPXJNPRFIKKUDW-JZACRQPVSA-N
MW475.42 g/mol
LogP4.62
Rot. Bonds5

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

bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline (PubChem CID 158988845) has the molecular formula C24H20F3NO6 and a molecular weight of 475.42 g/mol. Its IUPAC name is bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Namebis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline
PubChem CID158988845
Molecular FormulaC24H20F3NO6
Molecular Weight475.42 g/mol
Exact Mass475.12
IUPAC Namebis(carbon dioxide);N-[[(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.O=C=O.O=C=O
InChIInChI=1S/C22H20F3NO2.2CO2/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;2*2-1-3/h3-13,19-20,26H,1-2H3;;/t19-,20?,21?;;/m0../s1
InChIKeyJPXJNPRFIKKUDW-JZACRQPVSA-N
XLogP4.62
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-Fluorophenyl)[2-(4-methoxyphenyl)-1-methylethyl]amine
CID 2848284
(3,4-Difluorophenyl)[3-(4-methoxyphenyl)-1-methylpropyl]amine
CID 2846764
(R,S/S,R)-syn-3-amino-1-(4-methoxyphenyl)-1-(methyl(phenyl)amino)propan-2-ol
CID 24897264
(R,S/S,R)-syn-1-(4-methoxyphenyl)-1-(methyl(phenyl)amino)-3-(methylamino)propan-2-ol
CID 24897689
(4-Fluorophenyl)[3-(4-methoxyphenyl)-1-methylpropyl]amine
CID 2847571
(3-Fluorophenyl)[3-(4-methoxyphenyl)-1-methylpropyl]amine
CID 2848238
Icmt-IN-55
CID 53387554
Icmt-IN-10
CID 53387555
N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
CID 71718372
(2-Fluorophenyl)[2-(4-methoxyphenyl)-1-methylethyl]amine
CID 2846686
(4-Methoxy-benzyl)-(4-morpholin-4-yl-phenyl)-amine
CID 2268617
Dimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 46835071

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);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 bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline (CID 158988845) is bis(carbon dioxide);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 bis(carbon dioxide);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 bis(carbon dioxide);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.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline?
The InChIKey is JPXJNPRFIKKUDW-JZACRQPVSA-N. The full InChI is InChI=1S/C22H20F3NO2.2CO2/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;2*2-1-3/h3-13,19-20,26H,1-2H3;;/t19-,20?,21?;;/m0../s1.
What are the key properties of bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline?
bis(carbon dioxide);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 475.42 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);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 158988845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).