(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine

C18H15BrF6N2 — CID 166473229

IUPAC(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
SMILESC[C@@H]1Cc2c(ccc(N)c2F)[C@@H](c2c(F)cc(Br)cc2F)N1CC(F)(F)F
InChIInChI=1S/C18H15BrF6N2/c1-8-4-11-10(2-3-14(26)16(11)22)17(27(8)7-18(23,24)25)15-12(20)5-9(19)6-13(15)21/h2-3,5-6,8,17H,4,7,26H2,1H3/t8-,17+/m1/s1
InChIKeyMIJWCDKTAQMPOO-RBHXEPJQSA-N
MW453.22 g/mol
LogP5.35
Rot. Bonds2

About (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine

(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 166473229) has the molecular formula C18H15BrF6N2 and a molecular weight of 453.22 g/mol. Its IUPAC name is (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID166473229
Molecular FormulaC18H15BrF6N2
Molecular Weight453.22 g/mol
Exact Mass452.03
IUPAC Name(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
SMILESC[C@@H]1Cc2c(ccc(N)c2F)[C@@H](c2c(F)cc(Br)cc2F)N1CC(F)(F)F
InChIInChI=1S/C18H15BrF6N2/c1-8-4-11-10(2-3-14(26)16(11)22)17(27(8)7-18(23,24)25)15-12(20)5-9(19)6-13(15)21/h2-3,5-6,8,17H,4,7,26H2,1H3/t8-,17+/m1/s1
InChIKeyMIJWCDKTAQMPOO-RBHXEPJQSA-N
XLogP5.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.22
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine with MolForge

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Related Compounds

(3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 134478361
(1R,3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 140865876
3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol
CID 166473190
(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline
CID 175823440
(6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 162383678
(6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 175054290
(4S,6S)-6-(2,6-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraene
CID 166473299
(6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
CID 165124078
(6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
CID 165124102
N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)-3-methylazetidin-3-amine
CID 162383696
(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 146266963
(6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
CID 170692321

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine (CID 166473229) is (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine is C[C@@H]1Cc2c(ccc(N)c2F)[C@@H](c2c(F)cc(Br)cc2F)N1CC(F)(F)F.
What is the InChIKey of (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is MIJWCDKTAQMPOO-RBHXEPJQSA-N. The full InChI is InChI=1S/C18H15BrF6N2/c1-8-4-11-10(2-3-14(26)16(11)22)17(27(8)7-18(23,24)25)15-12(20)5-9(19)6-13(15)21/h2-3,5-6,8,17H,4,7,26H2,1H3/t8-,17+/m1/s1.
What are the key properties of (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 453.22 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 166473229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).