(E)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride

C23H27ClF3N — CID 127045124

IUPAC(E)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
SMILESCN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIInChI=1S/C23H26F3N.ClH/c1-27(15-5-6-18-10-13-22(14-11-18)23(24,25)26)17-19-9-12-20-7-3-2-4-8-21(20)16-19;/h5-6,9-14,16H,2-4,7-8,15,17H2,1H3;1H/b6-5+;
InChIKeyIVGKBWNLOOCRKZ-IPZCTEOASA-N
MW409.92 g/mol
LogP6.54
Rot. Bonds5

About (E)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride

(E)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride (PubChem CID 127045124) has the molecular formula C23H27ClF3N and a molecular weight of 409.92 g/mol. Its IUPAC name is (E)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
PubChem CID127045124
Molecular FormulaC23H27ClF3N
Molecular Weight409.92 g/mol
Exact Mass409.18
IUPAC Name(E)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
SMILESCN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIInChI=1S/C23H26F3N.ClH/c1-27(15-5-6-18-10-13-22(14-11-18)23(24,25)26)17-19-9-12-20-7-3-2-4-8-21(20)16-19;/h5-6,9-14,16H,2-4,7-8,15,17H2,1H3;1H/b6-5+;
InChIKeyIVGKBWNLOOCRKZ-IPZCTEOASA-N
XLogP6.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride (CID 127045124) is (E)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride is CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCCCC2.Cl.
What is the InChIKey of (E)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is IVGKBWNLOOCRKZ-IPZCTEOASA-N. The full InChI is InChI=1S/C23H26F3N.ClH/c1-27(15-5-6-18-10-13-22(14-11-18)23(24,25)26)17-19-9-12-20-7-3-2-4-8-21(20)16-19;/h5-6,9-14,16H,2-4,7-8,15,17H2,1H3;1H/b6-5+;.
What are the key properties of (E)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride?
(E)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 409.92 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 127045124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).