3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C19H18ClF3N2O — CID 109024505

IUPAC3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCNc1ccc(Cl)c(C(F)(F)F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C19H18ClF3N2O/c20-17-6-5-15(11-16(17)19(21,22)23)24-9-7-18(26)25-10-8-13-3-1-2-4-14(13)12-25/h1-6,11,24H,7-10,12H2
InChIKeyZOAIOUFGWQTGLE-UHFFFAOYSA-N
MW382.81 g/mol
LogP4.75
Rot. Bonds4

About 3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 109024505) has the molecular formula C19H18ClF3N2O and a molecular weight of 382.81 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID109024505
Molecular FormulaC19H18ClF3N2O
Molecular Weight382.81 g/mol
Exact Mass382.11
IUPAC Name3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCNc1ccc(Cl)c(C(F)(F)F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C19H18ClF3N2O/c20-17-6-5-15(11-16(17)19(21,22)23)24-9-7-18(26)25-10-8-13-3-1-2-4-14(13)12-25/h1-6,11,24H,7-10,12H2
InChIKeyZOAIOUFGWQTGLE-UHFFFAOYSA-N
XLogP4.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one with MolForge

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Related Compounds

4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 35811464
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
CID 109024492
3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024494
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024452
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 162376952
N-benzyl-3-[4-chloro-3-(trifluoromethyl)anilino]propanamide
CID 109018886
N-benzyl-3-[4-chloro-3-(trifluoromethyl)anilino]-N-methylpropanamide
CID 109020527
3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 110371066
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024411
2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109024518

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 109024505) is 3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is O=C(CCNc1ccc(Cl)c(C(F)(F)F)c1)N1CCc2ccccc2C1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is ZOAIOUFGWQTGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O/c20-17-6-5-15(11-16(17)19(21,22)23)24-9-7-18(26)25-10-8-13-3-1-2-4-14(13)12-25/h1-6,11,24H,7-10,12H2.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 382.81 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 109024505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).