N-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine

C18H18F3NO — CID 171496662

IUPACN-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine
SMILESCNC[C@H]1OCCc2c(-c3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C18H18F3NO/c1-22-11-17-16-4-2-3-14(15(16)9-10-23-17)12-5-7-13(8-6-12)18(19,20)21/h2-8,17,22H,9-11H2,1H3/t17-/m1/s1
InChIKeyMEQVLACSTYHRDP-QGZVFWFLSA-N
MW321.34 g/mol
LogP4.21
Rot. Bonds3

About N-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine

N-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine (PubChem CID 171496662) has the molecular formula C18H18F3NO and a molecular weight of 321.34 g/mol. Its IUPAC name is N-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine
PubChem CID171496662
Molecular FormulaC18H18F3NO
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC NameN-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine
SMILESCNC[C@H]1OCCc2c(-c3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C18H18F3NO/c1-22-11-17-16-4-2-3-14(15(16)9-10-23-17)12-5-7-13(8-6-12)18(19,20)21/h2-8,17,22H,9-11H2,1H3/t17-/m1/s1
InChIKeyMEQVLACSTYHRDP-QGZVFWFLSA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-3-((3,5-Bis(trifluoromethyl)phenyl)methoxy)-2-phenylpiperidine
CID 132846
Litoxetine
CID 65650
Flumexadol
CID 65774
Tofenacin
CID 25315
(S)-2-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-2-phenylpiperidine
CID 11712457
Jdh4VT5tsv
CID 11568372
4-Phenyl-4-(4-trifluoromethyl-benzyloxymethyl)-piperidine
CID 19960248
4-[[3-(4-Methylphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24782913
4-[[3-(2-Methylphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24783421
N-methyl-1-[(2R,4S,6S)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]methanamine
CID 69314950
Flumexadol HCl
CID 208046
1H-2-Benzopyran-1-methanamine, 3,4-dihydro-N-methyl-
CID 421184

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The IUPAC name of N-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine (CID 171496662) is N-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine.
What is the SMILES notation for N-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The canonical SMILES for N-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine is CNC[C@H]1OCCc2c(-c3ccc(C(F)(F)F)cc3)cccc21.
What is the InChIKey of N-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The InChIKey is MEQVLACSTYHRDP-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18F3NO/c1-22-11-17-16-4-2-3-14(15(16)9-10-23-17)12-5-7-13(8-6-12)18(19,20)21/h2-8,17,22H,9-11H2,1H3/t17-/m1/s1.
What are the key properties of N-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine?
N-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine has a molecular weight of 321.34 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine is sourced from PubChem (CID 171496662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).