6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine

C18H18F3N3 — CID 68779794

IUPAC6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine
SMILESCc1ccc(C(F)(F)F)cc1N1C=Cc2c(ccc(C)c2N)C1N
InChIInChI=1S/C18H18F3N3/c1-10-3-5-12(18(19,20)21)9-15(10)24-8-7-13-14(17(24)23)6-4-11(2)16(13)22/h3-9,17H,22-23H2,1-2H3
InChIKeySZLBTICCBULFJI-UHFFFAOYSA-N
MW333.36 g/mol
LogP4.35
Rot. Bonds1

About 6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine

6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine (PubChem CID 68779794) has the molecular formula C18H18F3N3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine.

Molecular Properties

Compound Name6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine
PubChem CID68779794
Molecular FormulaC18H18F3N3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine
SMILESCc1ccc(C(F)(F)F)cc1N1C=Cc2c(ccc(C)c2N)C1N
InChIInChI=1S/C18H18F3N3/c1-10-3-5-12(18(19,20)21)9-15(10)24-8-7-13-14(17(24)23)6-4-11(2)16(13)22/h3-9,17H,22-23H2,1-2H3
InChIKeySZLBTICCBULFJI-UHFFFAOYSA-N
XLogP4.35
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
CID 44324572
1-[2-(3,4-Dimethylphenyl)phenyl]piperazine
CID 60195993
1-[3-(3,4-Dimethylphenyl)phenyl]piperazine
CID 60195994
5-Methyl-3-(trifluoromethyl)-5a,6-dihydroindolo[2,3-b]quinoline
CID 44344245
N-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline
CID 2803783
N-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-1-amine
CID 44330883
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 177642300
1,3-Bis(2,6-diisopropylphenyl)-2,2-difluoro-2,3-dihydro-1H-imidazole
CID 54671431
8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 2796624
3-[2-[3,5-Bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea
CID 135019305
N-benzyl-2-phenyl-5-(trifluoromethyl)aniline
CID 135074021
N-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline
CID 138984048

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine?
The IUPAC name of 6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine (CID 68779794) is 6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine.
What is the SMILES notation for 6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine?
The canonical SMILES for 6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine is Cc1ccc(C(F)(F)F)cc1N1C=Cc2c(ccc(C)c2N)C1N.
What is the InChIKey of 6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine?
The InChIKey is SZLBTICCBULFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3/c1-10-3-5-12(18(19,20)21)9-15(10)24-8-7-13-14(17(24)23)6-4-11(2)16(13)22/h3-9,17H,22-23H2,1-2H3.
What are the key properties of 6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine?
6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine has a molecular weight of 333.36 g/mol, XLogP of 4.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine is sourced from PubChem (CID 68779794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).