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

C22H25ClF3N — CID 127043679

IUPAC(E)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
SMILESCN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCCC2.Cl
InChIInChI=1S/C22H24F3N.ClH/c1-26(16-18-8-11-19-6-2-3-7-20(19)15-18)14-4-5-17-9-12-21(13-10-17)22(23,24)25;/h4-5,8-13,15H,2-3,6-7,14,16H2,1H3;1H/b5-4+;
InChIKeyKJIJROQSYYMIGX-FXRZFVDSSA-N
MW395.90 g/mol
LogP6.15
Rot. Bonds5

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

(E)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride (PubChem CID 127043679) has the molecular formula C22H25ClF3N and a molecular weight of 395.90 g/mol. Its IUPAC name is (E)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
PubChem CID127043679
Molecular FormulaC22H25ClF3N
Molecular Weight395.90 g/mol
Exact Mass395.16
IUPAC Name(E)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
SMILESCN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCCC2.Cl
InChIInChI=1S/C22H24F3N.ClH/c1-26(16-18-8-11-19-6-2-3-7-20(19)15-18)14-4-5-17-9-12-21(13-10-17)22(23,24)25;/h4-5,8-13,15H,2-3,6-7,14,16H2,1H3;1H/b5-4+;
InChIKeyKJIJROQSYYMIGX-FXRZFVDSSA-N
XLogP6.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.90
LogP ≤ 56.15
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-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride (CID 127043679) is (E)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride is CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCCC2.Cl.
What is the InChIKey of (E)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is KJIJROQSYYMIGX-FXRZFVDSSA-N. The full InChI is InChI=1S/C22H24F3N.ClH/c1-26(16-18-8-11-19-6-2-3-7-20(19)15-18)14-4-5-17-9-12-21(13-10-17)22(23,24)25;/h4-5,8-13,15H,2-3,6-7,14,16H2,1H3;1H/b5-4+;.
What are the key properties of (E)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride?
(E)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 395.90 g/mol, XLogP of 6.15, 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-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 127043679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).