2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid

C17H22F4N2O3 — CID 154917985

IUPAC2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid
SMILESO=C(Cc1ccc(F)cc1)N1CCCN(CCC(F)(F)F)CC1.O=CO
InChIInChI=1S/C16H20F4N2O.CH2O2/c17-14-4-2-13(3-5-14)12-15(23)22-8-1-7-21(10-11-22)9-6-16(18,19)20;2-1-3/h2-5H,1,6-12H2;1H,(H,2,3)
InChIKeyAMPIMTXMJWGEAI-UHFFFAOYSA-N
MW378.37 g/mol
LogP2.56
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid

2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid (PubChem CID 154917985) has the molecular formula C17H22F4N2O3 and a molecular weight of 378.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid
PubChem CID154917985
Molecular FormulaC17H22F4N2O3
Molecular Weight378.37 g/mol
Exact Mass378.16
IUPAC Name2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid
SMILESO=C(Cc1ccc(F)cc1)N1CCCN(CCC(F)(F)F)CC1.O=CO
InChIInChI=1S/C16H20F4N2O.CH2O2/c17-14-4-2-13(3-5-14)12-15(23)22-8-1-7-21(10-11-22)9-6-16(18,19)20;2-1-3/h2-5H,1,6-12H2;1H,(H,2,3)
InChIKeyAMPIMTXMJWGEAI-UHFFFAOYSA-N
XLogP2.56
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 43251745
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
2-(4-fluorophenyl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 110721522
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
CID 63336589
2-(4-fluorophenyl)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
CID 63239769
2-(4-fluorophenyl)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 110412042
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone
CID 107226666
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797192
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 80665628

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid (CID 154917985) is 2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid is O=C(Cc1ccc(F)cc1)N1CCCN(CCC(F)(F)F)CC1.O=CO.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid?
The InChIKey is AMPIMTXMJWGEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4N2O.CH2O2/c17-14-4-2-13(3-5-14)12-15(23)22-8-1-7-21(10-11-22)9-6-16(18,19)20;2-1-3/h2-5H,1,6-12H2;1H,(H,2,3).
What are the key properties of 2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid?
2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid has a molecular weight of 378.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid is sourced from PubChem (CID 154917985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).