4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine

C24H27F3N2 — CID 170341180

IUPAC4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine
SMILESNC1CCC(N2CCC3CC2c2cc(-c4cccc(C(F)(F)F)c4)ccc23)CC1
InChIInChI=1S/C24H27F3N2/c25-24(26,27)18-3-1-2-15(12-18)16-4-9-21-17-10-11-29(23(14-17)22(21)13-16)20-7-5-19(28)6-8-20/h1-4,9,12-13,17,19-20,23H,5-8,10-11,14,28H2
InChIKeyNSNYNXHVYHCKFB-UHFFFAOYSA-N
MW400.49 g/mol
LogP5.88
Rot. Bonds2

About 4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine

4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine (PubChem CID 170341180) has the molecular formula C24H27F3N2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine
PubChem CID170341180
Molecular FormulaC24H27F3N2
Molecular Weight400.49 g/mol
Exact Mass400.21
IUPAC Name4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine
SMILESNC1CCC(N2CCC3CC2c2cc(-c4cccc(C(F)(F)F)c4)ccc23)CC1
InChIInChI=1S/C24H27F3N2/c25-24(26,27)18-3-1-2-15(12-18)16-4-9-21-17-10-11-29(23(14-17)22(21)13-16)20-7-5-19(28)6-8-20/h1-4,9,12-13,17,19-20,23H,5-8,10-11,14,28H2
InChIKeyNSNYNXHVYHCKFB-UHFFFAOYSA-N
XLogP5.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine with MolForge

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Related Compounds

1-[3-(4-Fluoro-phenyl)-6-methyl-indan-1-yl]-3,3-dimethyl-piperazine
CID 10617001
4-[3-(4-Fluoro-phenyl)-6-methyl-indan-1-yl]-1,2,2-trimethyl-piperazine
CID 10641744
1-[3-(4-Fluoro-phenyl)-6-trifluoromethyl-indan-1-yl]-3,3-dimethyl-piperazine
CID 10810514
4-[3-(4-Fluoro-phenyl)-6-trifluoromethyl-indan-1-yl]-1,2,2-trimethyl-piperazine
CID 10835172
1-[3-(4-Fluoro-phenyl)-indan-1-yl]-piperazine
CID 14208318
5-(4-Fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 44825837
6-Methyl-1,5,5a,6,7,8-hexahydro-6-aza-benzo[mno]aceanthrylen-1-ylamine
CID 10084076
(1R,5aR)-6-methyl-1,5,5a,6,7,8-hexahydro-6-aza-benzo[mno]aceanthrylen-1-ylamine
CID 10706626
1-[3-(4-Fluoro-phenyl)-6-methyl-indan-1-yl]-4-methyl-piperazine
CID 44358128
1-[3-(4-Fluoro-phenyl)-6-trifluoromethyl-indan-1-yl]-4-methyl-piperazine
CID 44358170
N-methyl-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45260232
9-Methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 44825872

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine?
The IUPAC name of 4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine (CID 170341180) is 4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine.
What is the SMILES notation for 4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine?
The canonical SMILES for 4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine is NC1CCC(N2CCC3CC2c2cc(-c4cccc(C(F)(F)F)c4)ccc23)CC1.
What is the InChIKey of 4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine?
The InChIKey is NSNYNXHVYHCKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2/c25-24(26,27)18-3-1-2-15(12-18)16-4-9-21-17-10-11-29(23(14-17)22(21)13-16)20-7-5-19(28)6-8-20/h1-4,9,12-13,17,19-20,23H,5-8,10-11,14,28H2.
What are the key properties of 4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine?
4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine has a molecular weight of 400.49 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]cyclohexan-1-amine is sourced from PubChem (CID 170341180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).