1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane

C12H13F5N2 — CID 103371862

IUPAC1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESFc1ccc(F)c(N2CCNCC(C(F)(F)F)C2)c1
InChIInChI=1S/C12H13F5N2/c13-9-1-2-10(14)11(5-9)19-4-3-18-6-8(7-19)12(15,16)17/h1-2,5,8,18H,3-4,6-7H2
InChIKeyFQURSPFHKFBSRP-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.55
Rot. Bonds1

About 1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane

1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane (PubChem CID 103371862) has the molecular formula C12H13F5N2 and a molecular weight of 280.24 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane
PubChem CID103371862
Molecular FormulaC12H13F5N2
Molecular Weight280.24 g/mol
Exact Mass280.10
IUPAC Name1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESFc1ccc(F)c(N2CCNCC(C(F)(F)F)C2)c1
InChIInChI=1S/C12H13F5N2/c13-9-1-2-10(14)11(5-9)19-4-3-18-6-8(7-19)12(15,16)17/h1-2,5,8,18H,3-4,6-7H2
InChIKeyFQURSPFHKFBSRP-UHFFFAOYSA-N
XLogP2.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol
CID 84729581
1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103372145
1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371881
1-(2,5-difluorophenyl)-3-ethylpiperazine
CID 64925171
1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane
CID 107589799
3-benzyl-1-(2,5-difluorophenyl)piperazine
CID 64925374
6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane
CID 62809368
(3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 155285048
1-(2,5-difluorophenyl)piperidine
CID 22638080
1-(2,5-difluorophenyl)piperidin-4-ol
CID 141069702
1-(2,5-difluorophenyl)piperidine-3-carboxylic acid
CID 82537830
[4-(2,5-difluorophenyl)piperazin-1-yl]-morpholin-2-ylmethanone;dihydrochloride
CID 119887901

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane (CID 103371862) is 1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane is Fc1ccc(F)c(N2CCNCC(C(F)(F)F)C2)c1.
What is the InChIKey of 1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane?
The InChIKey is FQURSPFHKFBSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2/c13-9-1-2-10(14)11(5-9)19-4-3-18-6-8(7-19)12(15,16)17/h1-2,5,8,18H,3-4,6-7H2.
What are the key properties of 1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane?
1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane has a molecular weight of 280.24 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 103371862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).