ethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine

C31H36F3NO — CID 145267874

IUPACethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine
SMILESCC.COc1cccc([C@@H](C)NC(C)c2cc(-c3ccc(C(F)(F)F)cc3)c3c(c2)C2CCC3C2)c1
InChIInChI=1S/C29H30F3NO.C2H6/c1-17(20-5-4-6-25(14-20)34-3)33-18(2)23-15-26(19-9-11-24(12-10-19)29(30,31)32)28-22-8-7-21(13-22)27(28)16-23;1-2/h4-6,9-12,14-18,21-22,33H,7-8,13H2,1-3H3;1-2H3/t17-,18?,21?,22?;/m1./s1
InChIKeyPTBYNKIKGSEPHE-KTUCDDODSA-N
MW495.63 g/mol
LogP9.18
Rot. Bonds6

About ethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine

ethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine (PubChem CID 145267874) has the molecular formula C31H36F3NO and a molecular weight of 495.63 g/mol. Its IUPAC name is ethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine.

Molecular Properties

Compound Nameethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine
PubChem CID145267874
Molecular FormulaC31H36F3NO
Molecular Weight495.63 g/mol
Exact Mass495.27
IUPAC Nameethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine
SMILESCC.COc1cccc([C@@H](C)NC(C)c2cc(-c3ccc(C(F)(F)F)cc3)c3c(c2)C2CCC3C2)c1
InChIInChI=1S/C29H30F3NO.C2H6/c1-17(20-5-4-6-25(14-20)34-3)33-18(2)23-15-26(19-9-11-24(12-10-19)29(30,31)32)28-22-8-7-21(13-22)27(28)16-23;1-2/h4-6,9-12,14-18,21-22,33H,7-8,13H2,1-3H3;1-2H3/t17-,18?,21?,22?;/m1./s1
InChIKeyPTBYNKIKGSEPHE-KTUCDDODSA-N
XLogP9.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine with MolForge

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Related Compounds

3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid
CID 126670013
N-[(1S)-1-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81376233
1-(3-methoxyphenyl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
CID 62791846
(1R)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 81382610
(1R)-1-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-N-(1-pyridin-2-ylethyl)ethanamine
CID 45378002
4-[1-[1-(3-methoxyphenyl)ethylamino]ethyl]phenol
CID 60944294
N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 60944542
1-methoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 14468002
(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 94212365
(2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 20642616
(1R)-N-[cyclopropyl(phenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81381917
1-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-2-amine
CID 104866423

Frequently Asked Questions

What is the IUPAC name of ethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine?
The IUPAC name of ethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine (CID 145267874) is ethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine.
What is the SMILES notation for ethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine?
The canonical SMILES for ethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine is CC.COc1cccc([C@@H](C)NC(C)c2cc(-c3ccc(C(F)(F)F)cc3)c3c(c2)C2CCC3C2)c1.
What is the InChIKey of ethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine?
The InChIKey is PTBYNKIKGSEPHE-KTUCDDODSA-N. The full InChI is InChI=1S/C29H30F3NO.C2H6/c1-17(20-5-4-6-25(14-20)34-3)33-18(2)23-15-26(19-9-11-24(12-10-19)29(30,31)32)28-22-8-7-21(13-22)27(28)16-23;1-2/h4-6,9-12,14-18,21-22,33H,7-8,13H2,1-3H3;1-2H3/t17-,18?,21?,22?;/m1./s1.
What are the key properties of ethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine?
ethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine has a molecular weight of 495.63 g/mol, XLogP of 9.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine is sourced from PubChem (CID 145267874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).