1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone

C16H24FN3O — CID 84753773

IUPAC1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(CNC(C)C)ccc2F)CC1
InChIInChI=1S/C16H24FN3O/c1-12(2)18-11-14-4-5-15(17)16(10-14)20-8-6-19(7-9-20)13(3)21/h4-5,10,12,18H,6-9,11H2,1-3H3
InChIKeyKPYGXNXQTWWIMI-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.99
Rot. Bonds4

About 1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone

1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 84753773) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone
PubChem CID84753773
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(CNC(C)C)ccc2F)CC1
InChIInChI=1S/C16H24FN3O/c1-12(2)18-11-14-4-5-15(17)16(10-14)20-8-6-19(7-9-20)13(3)21/h4-5,10,12,18H,6-9,11H2,1-3H3
InChIKeyKPYGXNXQTWWIMI-UHFFFAOYSA-N
XLogP1.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methyl]propan-2-amine
CID 84753440
1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 84747073
N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine
CID 84753227
N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 43280276
2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid
CID 117222086
N-[(4-fluoro-3-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 84753474
N-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 84753620
1-[4-[4-(aminomethyl)-2-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 55004144
N-[(3-cyclopropyl-4-fluorophenyl)methyl]propan-2-amine
CID 62491870
2-[(4-fluoro-3-methylphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 112683720
1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid
CID 84753266
3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid
CID 84753447

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone (CID 84753773) is 1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(CNC(C)C)ccc2F)CC1.
What is the InChIKey of 1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is KPYGXNXQTWWIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-12(2)18-11-14-4-5-15(17)16(10-14)20-8-6-19(7-9-20)13(3)21/h4-5,10,12,18H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 293.39 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 84753773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).