1-[(3S,4S)-4-[2-fluoro-6-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine

C18H17F4NO2 — CID 25071019

IUPAC1-[(3S,4S)-4-[2-fluoro-6-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1OCc2ccccc2[C@@H]1Oc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C18H17F4NO2/c1-23-9-15-16(12-6-3-2-5-11(12)10-24-15)25-17-13(18(20,21)22)7-4-8-14(17)19/h2-8,15-16,23H,9-10H2,1H3/t15-,16-/m0/s1
InChIKeyULFUJAQEYUFVSH-HOTGVXAUSA-N
MW355.33 g/mol
LogP4.08
Rot. Bonds4

About 1-[(3S,4S)-4-[2-fluoro-6-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine

1-[(3S,4S)-4-[2-fluoro-6-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine (PubChem CID 25071019) has the molecular formula C18H17F4NO2 and a molecular weight of 355.33 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[2-fluoro-6-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3S,4S)-4-[2-fluoro-6-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
PubChem CID25071019
Molecular FormulaC18H17F4NO2
Molecular Weight355.33 g/mol
Exact Mass355.12
IUPAC Name1-[(3S,4S)-4-[2-fluoro-6-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1OCc2ccccc2[C@@H]1Oc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C18H17F4NO2/c1-23-9-15-16(12-6-3-2-5-11(12)10-24-15)25-17-13(18(20,21)22)7-4-8-14(17)19/h2-8,15-16,23H,9-10H2,1H3/t15-,16-/m0/s1
InChIKeyULFUJAQEYUFVSH-HOTGVXAUSA-N
XLogP4.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[2-fluoro-6-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3S,4S)-4-[2-fluoro-6-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine (CID 25071019) is 1-[(3S,4S)-4-[2-fluoro-6-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3S,4S)-4-[2-fluoro-6-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3S,4S)-4-[2-fluoro-6-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine is CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 1-[(3S,4S)-4-[2-fluoro-6-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The InChIKey is ULFUJAQEYUFVSH-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H17F4NO2/c1-23-9-15-16(12-6-3-2-5-11(12)10-24-15)25-17-13(18(20,21)22)7-4-8-14(17)19/h2-8,15-16,23H,9-10H2,1H3/t15-,16-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-[2-fluoro-6-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
1-[(3S,4S)-4-[2-fluoro-6-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine has a molecular weight of 355.33 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-[2-fluoro-6-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine is sourced from PubChem (CID 25071019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).