1-benzyl-5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride

C19H18Cl2F3N — CID 3054978

IUPAC1-benzyl-5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
SMILESCl.FC(F)(F)c1cc(C2=CCCN(Cc3ccccc3)C2)ccc1Cl
InChIInChI=1S/C19H17ClF3N.ClH/c20-18-9-8-15(11-17(18)19(21,22)23)16-7-4-10-24(13-16)12-14-5-2-1-3-6-14;/h1-3,5-9,11H,4,10,12-13H2;1H
InChIKeySYMVCHSDSUYQKI-UHFFFAOYSA-N
MW388.26 g/mol
LogP6.07
Rot. Bonds3

About 1-benzyl-5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride

1-benzyl-5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride (PubChem CID 3054978) has the molecular formula C19H18Cl2F3N and a molecular weight of 388.26 g/mol. Its IUPAC name is 1-benzyl-5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
PubChem CID3054978
Molecular FormulaC19H18Cl2F3N
Molecular Weight388.26 g/mol
Exact Mass387.08
IUPAC Name1-benzyl-5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
SMILESCl.FC(F)(F)c1cc(C2=CCCN(Cc3ccccc3)C2)ccc1Cl
InChIInChI=1S/C19H17ClF3N.ClH/c20-18-9-8-15(11-17(18)19(21,22)23)16-7-4-10-24(13-16)12-14-5-2-1-3-6-14;/h1-3,5-9,11H,4,10,12-13H2;1H
InChIKeySYMVCHSDSUYQKI-UHFFFAOYSA-N
XLogP6.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.26
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The IUPAC name of 1-benzyl-5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride (CID 3054978) is 1-benzyl-5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride.
What is the SMILES notation for 1-benzyl-5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The canonical SMILES for 1-benzyl-5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride is Cl.FC(F)(F)c1cc(C2=CCCN(Cc3ccccc3)C2)ccc1Cl.
What is the InChIKey of 1-benzyl-5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The InChIKey is SYMVCHSDSUYQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N.ClH/c20-18-9-8-15(11-17(18)19(21,22)23)16-7-4-10-24(13-16)12-14-5-2-1-3-6-14;/h1-3,5-9,11H,4,10,12-13H2;1H.
What are the key properties of 1-benzyl-5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride?
1-benzyl-5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride has a molecular weight of 388.26 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride is sourced from PubChem (CID 3054978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).