(3R)-3-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-isochromene

C12H13F3O — CID 141375838

IUPAC(3R)-3-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-isochromene
SMILESCC[C@@H]1Cc2c(cccc2C(F)(F)F)CO1
InChIInChI=1S/C12H13F3O/c1-2-9-6-10-8(7-16-9)4-3-5-11(10)12(13,14)15/h3-5,9H,2,6-7H2,1H3/t9-/m1/s1
InChIKeyAPRSYALGTOHQDG-SECBINFHSA-N
MW230.23 g/mol
LogP3.56
Rot. Bonds1

About (3R)-3-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-isochromene

(3R)-3-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-isochromene (PubChem CID 141375838) has the molecular formula C12H13F3O and a molecular weight of 230.23 g/mol. Its IUPAC name is (3R)-3-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(3R)-3-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-isochromene
PubChem CID141375838
Molecular FormulaC12H13F3O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name(3R)-3-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-isochromene
SMILESCC[C@@H]1Cc2c(cccc2C(F)(F)F)CO1
InChIInChI=1S/C12H13F3O/c1-2-9-6-10-8(7-16-9)4-3-5-11(10)12(13,14)15/h3-5,9H,2,6-7H2,1H3/t9-/m1/s1
InChIKeyAPRSYALGTOHQDG-SECBINFHSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 15908435
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CID 126626843
tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 135123401
N-methyl-5-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-amine
CID 105453322
2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 59534446
(3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
CID 25230092
3-propyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 63386374
2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 123148647
4-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride
CID 67486328
2-methyl-7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran
CID 174539381
[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride
CID 141132370
2-(4-ethylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 3578191

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The IUPAC name of (3R)-3-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-isochromene (CID 141375838) is (3R)-3-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (3R)-3-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The canonical SMILES for (3R)-3-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-isochromene is CC[C@@H]1Cc2c(cccc2C(F)(F)F)CO1.
What is the InChIKey of (3R)-3-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The InChIKey is APRSYALGTOHQDG-SECBINFHSA-N. The full InChI is InChI=1S/C12H13F3O/c1-2-9-6-10-8(7-16-9)4-3-5-11(10)12(13,14)15/h3-5,9H,2,6-7H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-3-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
(3R)-3-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-isochromene has a molecular weight of 230.23 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 141375838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).