2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone

C14H14F4N2O2 — CID 108543635

IUPAC2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H14F4N2O2/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
InChIKeyNDIUOZYSZMNOFQ-UHFFFAOYSA-N
MW318.27 g/mol
LogP2.06
Rot. Bonds1

About 2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone

2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108543635) has the molecular formula C14H14F4N2O2 and a molecular weight of 318.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108543635
Molecular FormulaC14H14F4N2O2
Molecular Weight318.27 g/mol
Exact Mass318.10
IUPAC Name2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H14F4N2O2/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
InChIKeyNDIUOZYSZMNOFQ-UHFFFAOYSA-N
XLogP2.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543649
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108544244
2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride
CID 120588148
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 87029924
(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808133
(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808135
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282099
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543640

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone (CID 108543635) is 2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone is O=C(c1ccc(F)cc1)N1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is NDIUOZYSZMNOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N2O2/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 2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 318.27 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108543635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).