(2R,10R)-9-(2-methylpropyl)-4-(trifluoromethyl)-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene

C18H22F3N — CID 155935909

IUPAC(2R,10R)-9-(2-methylpropyl)-4-(trifluoromethyl)-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene
SMILESCC(C)CN1c2cccc(C(F)(F)F)c2[C@H]2C3CCC(C3)[C@H]21
InChIInChI=1S/C18H22F3N/c1-10(2)9-22-14-5-3-4-13(18(19,20)21)16(14)15-11-6-7-12(8-11)17(15)22/h3-5,10-12,15,17H,6-9H2,1-2H3/t11?,12?,15-,17-/m1/s1
InChIKeyKAQVEOLVTFGJNG-LRBMDJJVSA-N
MW309.38 g/mol
LogP5.06
Rot. Bonds2

About (2R,10R)-9-(2-methylpropyl)-4-(trifluoromethyl)-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene

(2R,10R)-9-(2-methylpropyl)-4-(trifluoromethyl)-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene (PubChem CID 155935909) has the molecular formula C18H22F3N and a molecular weight of 309.38 g/mol. Its IUPAC name is (2R,10R)-9-(2-methylpropyl)-4-(trifluoromethyl)-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene.

Molecular Properties

Compound Name(2R,10R)-9-(2-methylpropyl)-4-(trifluoromethyl)-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene
PubChem CID155935909
Molecular FormulaC18H22F3N
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name(2R,10R)-9-(2-methylpropyl)-4-(trifluoromethyl)-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene
SMILESCC(C)CN1c2cccc(C(F)(F)F)c2[C@H]2C3CCC(C3)[C@H]21
InChIInChI=1S/C18H22F3N/c1-10(2)9-22-14-5-3-4-13(18(19,20)21)16(14)15-11-6-7-12(8-11)17(15)22/h3-5,10-12,15,17H,6-9H2,1-2H3/t11?,12?,15-,17-/m1/s1
InChIKeyKAQVEOLVTFGJNG-LRBMDJJVSA-N
XLogP5.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,10R)-9-(2-methylpropyl)-4-(trifluoromethyl)-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene?
The IUPAC name of (2R,10R)-9-(2-methylpropyl)-4-(trifluoromethyl)-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene (CID 155935909) is (2R,10R)-9-(2-methylpropyl)-4-(trifluoromethyl)-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene.
What is the SMILES notation for (2R,10R)-9-(2-methylpropyl)-4-(trifluoromethyl)-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene?
The canonical SMILES for (2R,10R)-9-(2-methylpropyl)-4-(trifluoromethyl)-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene is CC(C)CN1c2cccc(C(F)(F)F)c2[C@H]2C3CCC(C3)[C@H]21.
What is the InChIKey of (2R,10R)-9-(2-methylpropyl)-4-(trifluoromethyl)-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene?
The InChIKey is KAQVEOLVTFGJNG-LRBMDJJVSA-N. The full InChI is InChI=1S/C18H22F3N/c1-10(2)9-22-14-5-3-4-13(18(19,20)21)16(14)15-11-6-7-12(8-11)17(15)22/h3-5,10-12,15,17H,6-9H2,1-2H3/t11?,12?,15-,17-/m1/s1.
What are the key properties of (2R,10R)-9-(2-methylpropyl)-4-(trifluoromethyl)-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene?
(2R,10R)-9-(2-methylpropyl)-4-(trifluoromethyl)-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene has a molecular weight of 309.38 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10R)-9-(2-methylpropyl)-4-(trifluoromethyl)-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene is sourced from PubChem (CID 155935909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).