(1S,4S)-N-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride

C18H19ClF3N — CID 54583981

IUPAC(1S,4S)-N-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
SMILESCN[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21.Cl
InChIInChI=1S/C18H18F3N.ClH/c1-22-17-10-9-14(15-7-2-3-8-16(15)17)12-5-4-6-13(11-12)18(19,20)21;/h2-8,11,14,17,22H,9-10H2,1H3;1H/t14-,17-;/m0./s1
InChIKeyRWCUVNJTGDFQIZ-RVXRQPKJSA-N
MW341.80 g/mol
LogP5.31
Rot. Bonds2

About (1S,4S)-N-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride

(1S,4S)-N-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride (PubChem CID 54583981) has the molecular formula C18H19ClF3N and a molecular weight of 341.80 g/mol. Its IUPAC name is (1S,4S)-N-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S,4S)-N-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
PubChem CID54583981
Molecular FormulaC18H19ClF3N
Molecular Weight341.80 g/mol
Exact Mass341.12
IUPAC Name(1S,4S)-N-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
SMILESCN[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21.Cl
InChIInChI=1S/C18H18F3N.ClH/c1-22-17-10-9-14(15-7-2-3-8-16(15)17)12-5-4-6-13(11-12)18(19,20)21;/h2-8,11,14,17,22H,9-10H2,1H3;1H/t14-,17-;/m0./s1
InChIKeyRWCUVNJTGDFQIZ-RVXRQPKJSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.80
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride?
The IUPAC name of (1S,4S)-N-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride (CID 54583981) is (1S,4S)-N-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride.
What is the SMILES notation for (1S,4S)-N-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride?
The canonical SMILES for (1S,4S)-N-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride is CN[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21.Cl.
What is the InChIKey of (1S,4S)-N-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride?
The InChIKey is RWCUVNJTGDFQIZ-RVXRQPKJSA-N. The full InChI is InChI=1S/C18H18F3N.ClH/c1-22-17-10-9-14(15-7-2-3-8-16(15)17)12-5-4-6-13(11-12)18(19,20)21;/h2-8,11,14,17,22H,9-10H2,1H3;1H/t14-,17-;/m0./s1.
What are the key properties of (1S,4S)-N-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride?
(1S,4S)-N-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride has a molecular weight of 341.80 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride is sourced from PubChem (CID 54583981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).