2-methylsulfanyl-7-(trifluoromethoxy)-4,5-dihydro-3H-1-benzazepine

C12H12F3NOS — CID 118513274

IUPAC2-methylsulfanyl-7-(trifluoromethoxy)-4,5-dihydro-3H-1-benzazepine
SMILESCSC1=Nc2ccc(OC(F)(F)F)cc2CCC1
InChIInChI=1S/C12H12F3NOS/c1-18-11-4-2-3-8-7-9(17-12(13,14)15)5-6-10(8)16-11/h5-7H,2-4H2,1H3
InChIKeyQTCUWEBJXHOUQI-UHFFFAOYSA-N
MW275.30 g/mol
LogP4.31
Rot. Bonds1

About 2-methylsulfanyl-7-(trifluoromethoxy)-4,5-dihydro-3H-1-benzazepine

2-methylsulfanyl-7-(trifluoromethoxy)-4,5-dihydro-3H-1-benzazepine (PubChem CID 118513274) has the molecular formula C12H12F3NOS and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-methylsulfanyl-7-(trifluoromethoxy)-4,5-dihydro-3H-1-benzazepine.

Molecular Properties

Compound Name2-methylsulfanyl-7-(trifluoromethoxy)-4,5-dihydro-3H-1-benzazepine
PubChem CID118513274
Molecular FormulaC12H12F3NOS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name2-methylsulfanyl-7-(trifluoromethoxy)-4,5-dihydro-3H-1-benzazepine
SMILESCSC1=Nc2ccc(OC(F)(F)F)cc2CCC1
InChIInChI=1S/C12H12F3NOS/c1-18-11-4-2-3-8-7-9(17-12(13,14)15)5-6-10(8)16-11/h5-7H,2-4H2,1H3
InChIKeyQTCUWEBJXHOUQI-UHFFFAOYSA-N
XLogP4.31
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-propan-2-yl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline
CID 146522036
1-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline
CID 129301440
2-methoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377970
7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride
CID 71432329
2-propan-2-yl-6-(trifluoromethoxy)-3H-indole
CID 157181074
1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene
CID 170998677
2-methyl-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 58840067
5-(trifluoromethoxy)-2,3-dihydroinden-1-one
CID 22119026
N-methyl-7-(trifluoromethoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 62203095
2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile
CID 60530285
(8S)-8-methyl-3-(trifluoromethoxy)-5,6,7,8-tetrahydroquinoline
CID 154608482
2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole
CID 44820103

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-7-(trifluoromethoxy)-4,5-dihydro-3H-1-benzazepine?
The IUPAC name of 2-methylsulfanyl-7-(trifluoromethoxy)-4,5-dihydro-3H-1-benzazepine (CID 118513274) is 2-methylsulfanyl-7-(trifluoromethoxy)-4,5-dihydro-3H-1-benzazepine.
What is the SMILES notation for 2-methylsulfanyl-7-(trifluoromethoxy)-4,5-dihydro-3H-1-benzazepine?
The canonical SMILES for 2-methylsulfanyl-7-(trifluoromethoxy)-4,5-dihydro-3H-1-benzazepine is CSC1=Nc2ccc(OC(F)(F)F)cc2CCC1.
What is the InChIKey of 2-methylsulfanyl-7-(trifluoromethoxy)-4,5-dihydro-3H-1-benzazepine?
The InChIKey is QTCUWEBJXHOUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c1-18-11-4-2-3-8-7-9(17-12(13,14)15)5-6-10(8)16-11/h5-7H,2-4H2,1H3.
What are the key properties of 2-methylsulfanyl-7-(trifluoromethoxy)-4,5-dihydro-3H-1-benzazepine?
2-methylsulfanyl-7-(trifluoromethoxy)-4,5-dihydro-3H-1-benzazepine has a molecular weight of 275.30 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7-(trifluoromethoxy)-4,5-dihydro-3H-1-benzazepine is sourced from PubChem (CID 118513274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).