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

C18H18Cl2F3N — CID 54580784

IUPAC(1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
SMILESCN[C@@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21.Cl
InChIInChI=1S/C18H17ClF3N.ClH/c1-23-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-16(19)15(10-11)18(20,21)22;/h2-6,8,10,12,17,23H,7,9H2,1H3;1H/t12-,17+;/m0./s1
InChIKeyCNTIPOOUCHSLEN-LWHGMNCYSA-N
MW376.25 g/mol
LogP5.97
Rot. Bonds2

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

(1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride (PubChem CID 54580784) has the molecular formula C18H18Cl2F3N and a molecular weight of 376.25 g/mol. Its IUPAC name is (1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
PubChem CID54580784
Molecular FormulaC18H18Cl2F3N
Molecular Weight376.25 g/mol
Exact Mass375.08
IUPAC Name(1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
SMILESCN[C@@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21.Cl
InChIInChI=1S/C18H17ClF3N.ClH/c1-23-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-16(19)15(10-11)18(20,21)22;/h2-6,8,10,12,17,23H,7,9H2,1H3;1H/t12-,17+;/m0./s1
InChIKeyCNTIPOOUCHSLEN-LWHGMNCYSA-N
XLogP5.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.25
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride?
The IUPAC name of (1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride (CID 54580784) is (1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride.
What is the SMILES notation for (1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride?
The canonical SMILES for (1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride is CN[C@@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21.Cl.
What is the InChIKey of (1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride?
The InChIKey is CNTIPOOUCHSLEN-LWHGMNCYSA-N. The full InChI is InChI=1S/C18H17ClF3N.ClH/c1-23-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-16(19)15(10-11)18(20,21)22;/h2-6,8,10,12,17,23H,7,9H2,1H3;1H/t12-,17+;/m0./s1.
What are the key properties of (1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride?
(1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride has a molecular weight of 376.25 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride is sourced from PubChem (CID 54580784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).