(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine

C22H26F3NO — CID 23230492

IUPAC(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
SMILESCCOC1=C[C@]2(N(C)C)C(c3ccc(C(F)(F)F)cc3)=C[C@]13CCCC[C@@H]32
InChIInChI=1S/C22H26F3NO/c1-4-27-19-14-21(26(2)3)17(13-20(19)12-6-5-7-18(20)21)15-8-10-16(11-9-15)22(23,24)25/h8-11,13-14,18H,4-7,12H2,1-3H3/t18-,20-,21-/m0/s1
InChIKeyOKHSTQWGZCSJKP-JBACZVJFSA-N
MW377.45 g/mol
LogP5.51
Rot. Bonds4

About (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine

(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine (PubChem CID 23230492) has the molecular formula C22H26F3NO and a molecular weight of 377.45 g/mol. Its IUPAC name is (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine.

Molecular Properties

Compound Name(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
PubChem CID23230492
Molecular FormulaC22H26F3NO
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
SMILESCCOC1=C[C@]2(N(C)C)C(c3ccc(C(F)(F)F)cc3)=C[C@]13CCCC[C@@H]32
InChIInChI=1S/C22H26F3NO/c1-4-27-19-14-21(26(2)3)17(13-20(19)12-6-5-7-18(20)21)15-8-10-16(11-9-15)22(23,24)25/h8-11,13-14,18H,4-7,12H2,1-3H3/t18-,20-,21-/m0/s1
InChIKeyOKHSTQWGZCSJKP-JBACZVJFSA-N
XLogP5.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The IUPAC name of (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine (CID 23230492) is (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine.
What is the SMILES notation for (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The canonical SMILES for (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine is CCOC1=C[C@]2(N(C)C)C(c3ccc(C(F)(F)F)cc3)=C[C@]13CCCC[C@@H]32.
What is the InChIKey of (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The InChIKey is OKHSTQWGZCSJKP-JBACZVJFSA-N. The full InChI is InChI=1S/C22H26F3NO/c1-4-27-19-14-21(26(2)3)17(13-20(19)12-6-5-7-18(20)21)15-8-10-16(11-9-15)22(23,24)25/h8-11,13-14,18H,4-7,12H2,1-3H3/t18-,20-,21-/m0/s1.
What are the key properties of (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine has a molecular weight of 377.45 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine is sourced from PubChem (CID 23230492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).