(2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone

C15H22FN3O — CID 62775760

IUPAC(2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)c2cccc(F)c2N)CC1
InChIInChI=1S/C15H22FN3O/c1-3-11(2)18-7-9-19(10-8-18)15(20)12-5-4-6-13(16)14(12)17/h4-6,11H,3,7-10,17H2,1-2H3
InChIKeyWCCKRVSFMFWJED-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.96
Rot. Bonds3

About (2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone

(2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone (PubChem CID 62775760) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is (2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
PubChem CID62775760
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name(2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)c2cccc(F)c2N)CC1
InChIInChI=1S/C15H22FN3O/c1-3-11(2)18-7-9-19(10-8-18)15(20)12-5-4-6-13(16)14(12)17/h4-6,11H,3,7-10,17H2,1-2H3
InChIKeyWCCKRVSFMFWJED-UHFFFAOYSA-N
XLogP1.96
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62774588
(4-butan-2-ylpiperazin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344300
(2-amino-3-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 62650888
(2-amino-3-fluorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 62662648
(3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62773614
(4-butan-2-ylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 105066571
2-(4-butan-2-ylpiperazin-1-yl)-6-fluoroaniline
CID 62774418
(2-amino-3-fluorophenyl)-thiomorpholin-4-ylmethanone
CID 62650571
[4-(1-aminopropan-2-yl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 63337395
ethyl 1-(2-amino-3-fluorobenzoyl)piperidine-4-carboxylate
CID 80503441
(3-amino-4-pyridinyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 105069851
(2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate
CID 174474103

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone (CID 62775760) is (2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone is CCC(C)N1CCN(C(=O)c2cccc(F)c2N)CC1.
What is the InChIKey of (2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The InChIKey is WCCKRVSFMFWJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-3-11(2)18-7-9-19(10-8-18)15(20)12-5-4-6-13(16)14(12)17/h4-6,11H,3,7-10,17H2,1-2H3.
What are the key properties of (2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
(2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone has a molecular weight of 279.36 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62775760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).