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

C17H19F3N2S — CID 3815578

IUPAC1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccccc1C(c1ccsc1)N1CCCNCC1
InChIInChI=1S/C17H19F3N2S/c18-17(19,20)15-5-2-1-4-14(15)16(13-6-11-23-12-13)22-9-3-7-21-8-10-22/h1-2,4-6,11-12,16,21H,3,7-10H2
InChIKeyUGWYBRMLIHBNBD-UHFFFAOYSA-N
MW340.41 g/mol
LogP4.15
Rot. Bonds3

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

1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 3815578) has the molecular formula C17H19F3N2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID3815578
Molecular FormulaC17H19F3N2S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccccc1C(c1ccsc1)N1CCCNCC1
InChIInChI=1S/C17H19F3N2S/c18-17(19,20)15-5-2-1-4-14(15)16(13-6-11-23-12-13)22-9-3-7-21-8-10-22/h1-2,4-6,11-12,16,21H,3,7-10H2
InChIKeyUGWYBRMLIHBNBD-UHFFFAOYSA-N
XLogP4.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 7047794
1-[(R)-thiophen-3-yl-[2-(trifluoromethylsulfanyl)phenyl]methyl]piperazine
CID 171177575
1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3826485
1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4584564
1-[(2-methoxyphenyl)-thiophen-3-ylmethyl]piperazine
CID 4315343
1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine
CID 171180508
1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
CID 3820279
1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3736042
6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline
CID 3766799
1-[(S)-[2-(difluoromethoxy)phenyl]-thiophen-3-ylmethyl]piperazine;hydrochloride
CID 171177510
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 4258911
1-[(R)-thiophen-3-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171179883

Frequently Asked Questions

What is the IUPAC name of 1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 3815578) is 1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)c1ccccc1C(c1ccsc1)N1CCCNCC1.
What is the InChIKey of 1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is UGWYBRMLIHBNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2S/c18-17(19,20)15-5-2-1-4-14(15)16(13-6-11-23-12-13)22-9-3-7-21-8-10-22/h1-2,4-6,11-12,16,21H,3,7-10H2.
What are the key properties of 1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 340.41 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 3815578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).