1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C18H21F3N2S — CID 3718190

IUPAC1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCc1ccsc1C(c1ccc(C(F)(F)F)cc1)N1CCCNCC1
InChIInChI=1S/C18H21F3N2S/c1-13-7-12-24-17(13)16(23-10-2-8-22-9-11-23)14-3-5-15(6-4-14)18(19,20)21/h3-7,12,16,22H,2,8-11H2,1H3
InChIKeyXMMLZFNERPCJRN-UHFFFAOYSA-N
MW354.44 g/mol
LogP4.46
Rot. Bonds3

About 1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 3718190) has the molecular formula C18H21F3N2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID3718190
Molecular FormulaC18H21F3N2S
Molecular Weight354.44 g/mol
Exact Mass354.14
IUPAC Name1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCc1ccsc1C(c1ccc(C(F)(F)F)cc1)N1CCCNCC1
InChIInChI=1S/C18H21F3N2S/c1-13-7-12-24-17(13)16(23-10-2-8-22-9-11-23)14-3-5-15(6-4-14)18(19,20)21/h3-7,12,16,22H,2,8-11H2,1H3
InChIKeyXMMLZFNERPCJRN-UHFFFAOYSA-N
XLogP4.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline
CID 3844654
1-[(4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]piperazine
CID 5002630
1-[(R)-thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171273194
1-[(1S)-2,2,2-trifluoro-1-(3-methylthiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171276192
1-[(1R)-2,2,2-trifluoro-1-(3-methylthiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171288817
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane
CID 3575085
1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3321871
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171174966
1-[(4-phenylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 3939194
1-[(2,6-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 3973215
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826
1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 5096887

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 3718190) is 1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is Cc1ccsc1C(c1ccc(C(F)(F)F)cc1)N1CCCNCC1.
What is the InChIKey of 1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is XMMLZFNERPCJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2S/c1-13-7-12-24-17(13)16(23-10-2-8-22-9-11-23)14-3-5-15(6-4-14)18(19,20)21/h3-7,12,16,22H,2,8-11H2,1H3.
What are the key properties of 1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 354.44 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 3718190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).