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

C17H19F3N2O — CID 3250165

IUPAC1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1cccc(C(c2ccco2)N2CCCNCC2)c1
InChIInChI=1S/C17H19F3N2O/c18-17(19,20)14-5-1-4-13(12-14)16(15-6-2-11-23-15)22-9-3-7-21-8-10-22/h1-2,4-6,11-12,16,21H,3,7-10H2
InChIKeyBJRIOZXXJTVMFV-UHFFFAOYSA-N
MW324.35 g/mol
LogP3.68
Rot. Bonds3

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

1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 3250165) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is 1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID3250165
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC Name1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1cccc(C(c2ccco2)N2CCCNCC2)c1
InChIInChI=1S/C17H19F3N2O/c18-17(19,20)14-5-1-4-13(12-14)16(15-6-2-11-23-15)22-9-3-7-21-8-10-22/h1-2,4-6,11-12,16,21H,3,7-10H2
InChIKeyBJRIOZXXJTVMFV-UHFFFAOYSA-N
XLogP3.68
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3776239
1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 4669112
1-[(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4646092
1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4522489
1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3297295
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3259924
4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline
CID 3695417
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 61005026
1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171177928
1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4022492
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 60994386
1-[(R)-(3-bromo-4-fluorophenyl)-(furan-2-yl)methyl]piperazine
CID 171178743

Frequently Asked Questions

What is the IUPAC name of 1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 3250165) is 1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)c1cccc(C(c2ccco2)N2CCCNCC2)c1.
What is the InChIKey of 1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is BJRIOZXXJTVMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O/c18-17(19,20)14-5-1-4-13(12-14)16(15-6-2-11-23-15)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-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 324.35 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 3250165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).