1-(5-bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane

C10H12BrF3N2O — CID 115101700

IUPAC1-(5-bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCCN1c1ccc(Br)o1
InChIInChI=1S/C10H12BrF3N2O/c11-8-2-3-9(17-8)16-5-1-4-15-6-7(16)10(12,13)14/h2-3,7,15H,1,4-6H2
InChIKeyMWKQSVLFVFMKIP-UHFFFAOYSA-N
MW313.12 g/mol
LogP2.77
Rot. Bonds1

About 1-(5-bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane

1-(5-bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane (PubChem CID 115101700) has the molecular formula C10H12BrF3N2O and a molecular weight of 313.12 g/mol. Its IUPAC name is 1-(5-bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane
PubChem CID115101700
Molecular FormulaC10H12BrF3N2O
Molecular Weight313.12 g/mol
Exact Mass312.01
IUPAC Name1-(5-bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCCN1c1ccc(Br)o1
InChIInChI=1S/C10H12BrF3N2O/c11-8-2-3-9(17-8)16-5-1-4-15-6-7(16)10(12,13)14/h2-3,7,15H,1,4-6H2
InChIKeyMWKQSVLFVFMKIP-UHFFFAOYSA-N
XLogP2.77
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Furan-2-yl)-2-(trifluoromethyl)piperazine
CID 115101312
1-(5-Bromofuran-2-yl)-2-(trifluoromethyl)piperazine
CID 115101315
4-(5-Bromofuran-2-yl)-5-(trifluoromethyl)piperazin-2-one
CID 115101437
1-(Furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101565
1-(5-Chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101567
1-(Furan-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101697
1-(5-Chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101699
1-(Furan-2-yl)-1,4-diazepane
CID 63949563
1-(5-Bromofuran-2-yl)-5-ethylpiperazin-2-one
CID 175703545
1-(3-Bromofuran-2-yl)-1,4-diazepane
CID 63950609
4-Bromo-5-piperazin-1-ylfuran-2-amine
CID 98770127
N-(2-aminoethyl)-N-[(5-bromofuran-2-yl)carbamoyl]acetamide
CID 108873032

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(5-bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane (CID 115101700) is 1-(5-bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(5-bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane is FC(F)(F)C1CNCCCN1c1ccc(Br)o1.
What is the InChIKey of 1-(5-bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
The InChIKey is MWKQSVLFVFMKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O/c11-8-2-3-9(17-8)16-5-1-4-15-6-7(16)10(12,13)14/h2-3,7,15H,1,4-6H2.
What are the key properties of 1-(5-bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
1-(5-bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane has a molecular weight of 313.12 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 115101700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).