4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride

C17H26ClF3N2OS — CID 2797331

IUPAC4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride
SMILESCC1(C)CCC(C)(C)NC(SCc2cccc(C(F)(F)F)c2)=N1.Cl.O
InChIInChI=1S/C17H23F3N2S.ClH.H2O/c1-15(2)8-9-16(3,4)22-14(21-15)23-11-12-6-5-7-13(10-12)17(18,19)20;;/h5-7,10H,8-9,11H2,1-4H3,(H,21,22);1H;1H2
InChIKeySEYDJHBEQAPVSR-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.83
Rot. Bonds2

About 4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride

4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride (PubChem CID 2797331) has the molecular formula C17H26ClF3N2OS and a molecular weight of 398.92 g/mol. Its IUPAC name is 4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride.

Molecular Properties

Compound Name4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride
PubChem CID2797331
Molecular FormulaC17H26ClF3N2OS
Molecular Weight398.92 g/mol
Exact Mass398.14
IUPAC Name4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride
SMILESCC1(C)CCC(C)(C)NC(SCc2cccc(C(F)(F)F)c2)=N1.Cl.O
InChIInChI=1S/C17H23F3N2S.ClH.H2O/c1-15(2)8-9-16(3,4)22-14(21-15)23-11-12-6-5-7-13(10-12)17(18,19)20;;/h5-7,10H,8-9,11H2,1-4H3,(H,21,22);1H;1H2
InChIKeySEYDJHBEQAPVSR-UHFFFAOYSA-N
XLogP4.83
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
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5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2777478
(5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
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4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline
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CID 57256747
2-N,4-N-di(propan-2-yl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,5-triazine-2,4-diamine
CID 110191630
2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 115058938
[1-(1-methylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]ethyl]hydrazine
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1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutan-1-amine
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3-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
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Frequently Asked Questions

What is the IUPAC name of 4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride?
The IUPAC name of 4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride (CID 2797331) is 4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride.
What is the SMILES notation for 4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride?
The canonical SMILES for 4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride is CC1(C)CCC(C)(C)NC(SCc2cccc(C(F)(F)F)c2)=N1.Cl.O.
What is the InChIKey of 4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride?
The InChIKey is SEYDJHBEQAPVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2S.ClH.H2O/c1-15(2)8-9-16(3,4)22-14(21-15)23-11-12-6-5-7-13(10-12)17(18,19)20;;/h5-7,10H,8-9,11H2,1-4H3,(H,21,22);1H;1H2.
What are the key properties of 4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride?
4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride has a molecular weight of 398.92 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride is sourced from PubChem (CID 2797331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).