N-methyl-1-[(3S,4S)-4-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]methanamine

C18H18F3NO2 — CID 44593690

IUPACN-methyl-1-[(3S,4S)-4-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]methanamine
SMILESCNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C18H18F3NO2/c1-22-10-16-17(13-7-3-2-6-12(13)11-23-16)24-15-9-5-4-8-14(15)18(19,20)21/h2-9,16-17,22H,10-11H2,1H3/t16-,17-/m0/s1
InChIKeyDKMITNDZRUDDGX-IRXDYDNUSA-N
MW337.34 g/mol
LogP3.94
Rot. Bonds4

About N-methyl-1-[(3S,4S)-4-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]methanamine

N-methyl-1-[(3S,4S)-4-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]methanamine (PubChem CID 44593690) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-methyl-1-[(3S,4S)-4-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[(3S,4S)-4-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]methanamine
PubChem CID44593690
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC NameN-methyl-1-[(3S,4S)-4-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]methanamine
SMILESCNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C18H18F3NO2/c1-22-10-16-17(13-7-3-2-6-12(13)11-23-16)24-15-9-5-4-8-14(15)18(19,20)21/h2-9,16-17,22H,10-11H2,1H3/t16-,17-/m0/s1
InChIKeyDKMITNDZRUDDGX-IRXDYDNUSA-N
XLogP3.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(3S,4S)-4-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]methanamine?
The IUPAC name of N-methyl-1-[(3S,4S)-4-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]methanamine (CID 44593690) is N-methyl-1-[(3S,4S)-4-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[(3S,4S)-4-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[(3S,4S)-4-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]methanamine is CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C(F)(F)F.
What is the InChIKey of N-methyl-1-[(3S,4S)-4-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]methanamine?
The InChIKey is DKMITNDZRUDDGX-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-22-10-16-17(13-7-3-2-6-12(13)11-23-16)24-15-9-5-4-8-14(15)18(19,20)21/h2-9,16-17,22H,10-11H2,1H3/t16-,17-/m0/s1.
What are the key properties of N-methyl-1-[(3S,4S)-4-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]methanamine?
N-methyl-1-[(3S,4S)-4-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]methanamine has a molecular weight of 337.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(3S,4S)-4-[2-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]methanamine is sourced from PubChem (CID 44593690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).