1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone

C14H14BrF3N2O2 — CID 108543649

IUPAC1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(Br)cc1)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H14BrF3N2O2/c15-11-4-2-10(3-5-11)12(21)19-6-1-7-20(9-8-19)13(22)14(16,17)18/h2-5H,1,6-9H2
InChIKeyZCRSIPQJMVNLHS-UHFFFAOYSA-N
MW379.18 g/mol
LogP2.69
Rot. Bonds1

About 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone

1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone (PubChem CID 108543649) has the molecular formula C14H14BrF3N2O2 and a molecular weight of 379.18 g/mol. Its IUPAC name is 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
PubChem CID108543649
Molecular FormulaC14H14BrF3N2O2
Molecular Weight379.18 g/mol
Exact Mass378.02
IUPAC Name1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(Br)cc1)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H14BrF3N2O2/c15-11-4-2-10(3-5-11)12(21)19-6-1-7-20(9-8-19)13(22)14(16,17)18/h2-5H,1,6-9H2
InChIKeyZCRSIPQJMVNLHS-UHFFFAOYSA-N
XLogP2.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543635
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474
(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108545062
N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824347
[2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone
CID 36616294
2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543646
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
(4-bromophenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365249
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543640
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone (CID 108543649) is 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone is O=C(c1ccc(Br)cc1)N1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is ZCRSIPQJMVNLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2O2/c15-11-4-2-10(3-5-11)12(21)19-6-1-7-20(9-8-19)13(22)14(16,17)18/h2-5H,1,6-9H2.
What are the key properties of 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 379.18 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 108543649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).