1,3-dimethyl-7-(trifluoromethyl)-3,4-dihydroisochromen-1-amine

C12H14F3NO — CID 175597995

IUPAC1,3-dimethyl-7-(trifluoromethyl)-3,4-dihydroisochromen-1-amine
SMILESCC1Cc2ccc(C(F)(F)F)cc2C(C)(N)O1
InChIInChI=1S/C12H14F3NO/c1-7-5-8-3-4-9(12(13,14)15)6-10(8)11(2,16)17-7/h3-4,6-7H,5,16H2,1-2H3
InChIKeyNWMKCARVLMRVET-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.80
Rot. Bonds

About 1,3-dimethyl-7-(trifluoromethyl)-3,4-dihydroisochromen-1-amine

1,3-dimethyl-7-(trifluoromethyl)-3,4-dihydroisochromen-1-amine (PubChem CID 175597995) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 1,3-dimethyl-7-(trifluoromethyl)-3,4-dihydroisochromen-1-amine.

Molecular Properties

Compound Name1,3-dimethyl-7-(trifluoromethyl)-3,4-dihydroisochromen-1-amine
PubChem CID175597995
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name1,3-dimethyl-7-(trifluoromethyl)-3,4-dihydroisochromen-1-amine
SMILESCC1Cc2ccc(C(F)(F)F)cc2C(C)(N)O1
InChIInChI=1S/C12H14F3NO/c1-7-5-8-3-4-9(12(13,14)15)6-10(8)11(2,16)17-7/h3-4,6-7H,5,16H2,1-2H3
InChIKeyNWMKCARVLMRVET-UHFFFAOYSA-N
XLogP2.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(trifluoromethyl)-3,4-dihydroisochromen-1-amine?
The IUPAC name of 1,3-dimethyl-7-(trifluoromethyl)-3,4-dihydroisochromen-1-amine (CID 175597995) is 1,3-dimethyl-7-(trifluoromethyl)-3,4-dihydroisochromen-1-amine.
What is the SMILES notation for 1,3-dimethyl-7-(trifluoromethyl)-3,4-dihydroisochromen-1-amine?
The canonical SMILES for 1,3-dimethyl-7-(trifluoromethyl)-3,4-dihydroisochromen-1-amine is CC1Cc2ccc(C(F)(F)F)cc2C(C)(N)O1.
What is the InChIKey of 1,3-dimethyl-7-(trifluoromethyl)-3,4-dihydroisochromen-1-amine?
The InChIKey is NWMKCARVLMRVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-7-5-8-3-4-9(12(13,14)15)6-10(8)11(2,16)17-7/h3-4,6-7H,5,16H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-(trifluoromethyl)-3,4-dihydroisochromen-1-amine?
1,3-dimethyl-7-(trifluoromethyl)-3,4-dihydroisochromen-1-amine has a molecular weight of 245.24 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(trifluoromethyl)-3,4-dihydroisochromen-1-amine is sourced from PubChem (CID 175597995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).