2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline

C17H15ClF3N — CID 141206668

IUPAC2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(Cl)cc(N2CCc3cc(C(F)(F)F)ccc3C2)c1
InChIInChI=1S/C17H15ClF3N/c1-11-6-15(18)9-16(7-11)22-5-4-12-8-14(17(19,20)21)3-2-13(12)10-22/h2-3,6-9H,4-5,10H2,1H3
InChIKeyJBBYFWCVBBUFIT-UHFFFAOYSA-N
MW325.76 g/mol
LogP5.23
Rot. Bonds1

About 2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline

2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 141206668) has the molecular formula C17H15ClF3N and a molecular weight of 325.76 g/mol. Its IUPAC name is 2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID141206668
Molecular FormulaC17H15ClF3N
Molecular Weight325.76 g/mol
Exact Mass325.08
IUPAC Name2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(Cl)cc(N2CCc3cc(C(F)(F)F)ccc3C2)c1
InChIInChI=1S/C17H15ClF3N/c1-11-6-15(18)9-16(7-11)22-5-4-12-8-14(17(19,20)21)3-2-13(12)10-22/h2-3,6-9H,4-5,10H2,1H3
InChIKeyJBBYFWCVBBUFIT-UHFFFAOYSA-N
XLogP5.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.76
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 102046580
2-(4-chlorophenyl)-1-(fluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 177853311
7-Chloro-2-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 21276866
1-[4-Chloro-3-(difluoromethyl)-5-(2-methylphenyl)phenyl]-4-ethylpiperazine
CID 17875975
6-chloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline
CID 21276847
1-[4-Chloro-3-(1-fluoropropyl)-5-[2-(trifluoromethyl)phenyl]phenyl]-4-ethylpiperazine
CID 21708119
1-[4-Chloro-3-(1,1-difluoropropyl)-5-(2-methylphenyl)phenyl]-4-ethylpiperazine
CID 21708178
1-[4-Chloro-3-[2-(fluoromethyl)phenyl]-5-(1-fluoropropyl)phenyl]-4-methylpiperazine
CID 21708294
1-[4-Chloro-3-[2-(fluoromethyl)phenyl]-5-(1-fluoropropyl)phenyl]-4-ethylpiperazine
CID 21708309
1-[3-[3-[4-Chloro-2-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine
CID 22359425
1-[3-[3-(4-Chloro-2-methylphenyl)-1-fluoropropyl]phenyl]-4-methylpiperazine
CID 22359442
1-[3-[3-[4-Chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine
CID 22359445

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (CID 141206668) is 2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is Cc1cc(Cl)cc(N2CCc3cc(C(F)(F)F)ccc3C2)c1.
What is the InChIKey of 2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is JBBYFWCVBBUFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N/c1-11-6-15(18)9-16(7-11)22-5-4-12-8-14(17(19,20)21)3-2-13(12)10-22/h2-3,6-9H,4-5,10H2,1H3.
What are the key properties of 2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 325.76 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 141206668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).