N-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride

C11H13ClF3NO — CID 171487758

IUPACN-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
SMILESCNC1COCc2ccc(C(F)(F)F)cc21.Cl
InChIInChI=1S/C11H12F3NO.ClH/c1-15-10-6-16-5-7-2-3-8(4-9(7)10)11(12,13)14;/h2-4,10,15H,5-6H2,1H3;1H
InChIKeyTZOFUFRVRQYIHE-UHFFFAOYSA-N
MW267.68 g/mol
LogP2.92
Rot. Bonds1

About N-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride

N-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride (PubChem CID 171487758) has the molecular formula C11H13ClF3NO and a molecular weight of 267.68 g/mol. Its IUPAC name is N-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
PubChem CID171487758
Molecular FormulaC11H13ClF3NO
Molecular Weight267.68 g/mol
Exact Mass267.06
IUPAC NameN-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
SMILESCNC1COCc2ccc(C(F)(F)F)cc21.Cl
InChIInChI=1S/C11H12F3NO.ClH/c1-15-10-6-16-5-7-2-3-8(4-9(7)10)11(12,13)14;/h2-4,10,15H,5-6H2,1H3;1H
InChIKeyTZOFUFRVRQYIHE-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.68
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-ol
CID 67087230
8-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzoxepin-4-ol
CID 177205347
1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
CID 159642623
N,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine
CID 134221166
N-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine
CID 70621386
(1R)-1-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 118084320
N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148755
N-methyl-1-[3-(trifluoromethyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methanamine
CID 105468357
(4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine
CID 134223005
N-[(1R)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propane-2-sulfinamide
CID 89491077
4,7-ditert-butyl-3,4-dihydro-1H-isochromene
CID 90310317
2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole
CID 177205237

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The IUPAC name of N-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride (CID 171487758) is N-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride.
What is the SMILES notation for N-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The canonical SMILES for N-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride is CNC1COCc2ccc(C(F)(F)F)cc21.Cl.
What is the InChIKey of N-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The InChIKey is TZOFUFRVRQYIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO.ClH/c1-15-10-6-16-5-7-2-3-8(4-9(7)10)11(12,13)14;/h2-4,10,15H,5-6H2,1H3;1H.
What are the key properties of N-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
N-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride has a molecular weight of 267.68 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride is sourced from PubChem (CID 171487758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).