1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C17H18ClF3N2S — CID 5100237

IUPAC1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(C(c2ccc(Cl)s2)N2CCCNCC2)cc1
InChIInChI=1S/C17H18ClF3N2S/c18-15-7-6-14(24-15)16(23-10-1-8-22-9-11-23)12-2-4-13(5-3-12)17(19,20)21/h2-7,16,22H,1,8-11H2
InChIKeyXHQLMLRNDRUVKB-UHFFFAOYSA-N
MW374.86 g/mol
LogP4.80
Rot. Bonds3

About 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 5100237) has the molecular formula C17H18ClF3N2S and a molecular weight of 374.86 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID5100237
Molecular FormulaC17H18ClF3N2S
Molecular Weight374.86 g/mol
Exact Mass374.08
IUPAC Name1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(C(c2ccc(Cl)s2)N2CCCNCC2)cc1
InChIInChI=1S/C17H18ClF3N2S/c18-15-7-6-14(24-15)16(23-10-1-8-22-9-11-23)12-2-4-13(5-3-12)17(19,20)21/h2-7,16,22H,1,8-11H2
InChIKeyXHQLMLRNDRUVKB-UHFFFAOYSA-N
XLogP4.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.86
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 5100237) is 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)c1ccc(C(c2ccc(Cl)s2)N2CCCNCC2)cc1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is XHQLMLRNDRUVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2S/c18-15-7-6-14(24-15)16(23-10-1-8-22-9-11-23)12-2-4-13(5-3-12)17(19,20)21/h2-7,16,22H,1,8-11H2.
What are the key properties of 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 374.86 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 5100237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).