1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone

C12H13F3N2O — CID 63183784

IUPAC1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1)N1CCCNCC1
InChIInChI=1S/C12H13F3N2O/c13-9-6-8(7-10(14)11(9)15)12(18)17-4-1-2-16-3-5-17/h6-7,16H,1-5H2
InChIKeyJMCPZZRJSQNZCE-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.54
Rot. Bonds1

About 1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone

1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone (PubChem CID 63183784) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone
PubChem CID63183784
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1)N1CCCNCC1
InChIInChI=1S/C12H13F3N2O/c13-9-6-8(7-10(14)11(9)15)12(18)17-4-1-2-16-3-5-17/h6-7,16H,1-5H2
InChIKeyJMCPZZRJSQNZCE-UHFFFAOYSA-N
XLogP1.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3,4-difluoro-5-piperidin-4-ylphenyl)-piperidin-1-ylmethanone
CID 172648907
(3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119580698
3,5-bis(piperazine-1-carbonyl)benzoic acid
CID 90342459
1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride
CID 119416353
(3-amino-5-fluorophenyl)-piperazin-1-ylmethanone
CID 82509521
1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone
CID 119415116
2-oxo-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetamide
CID 67547799
1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride
CID 119415115
1,4-diazepan-1-yl(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 119414334
(4-amino-3,5-difluorophenyl)-piperidin-1-ylmethanone
CID 63187366
1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119415843
(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418393

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone (CID 63183784) is 1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone is O=C(c1cc(F)c(F)c(F)c1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone?
The InChIKey is JMCPZZRJSQNZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c13-9-6-8(7-10(14)11(9)15)12(18)17-4-1-2-16-3-5-17/h6-7,16H,1-5H2.
What are the key properties of 1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone?
1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone has a molecular weight of 258.24 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 63183784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).