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

C15H22FN3O — CID 62774588

IUPAC(4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)c2ccc(N)cc2F)CC1
InChIInChI=1S/C15H22FN3O/c1-3-11(2)18-6-8-19(9-7-18)15(20)13-5-4-12(17)10-14(13)16/h4-5,10-11H,3,6-9,17H2,1-2H3
InChIKeySXLCVRMELDCQRW-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.96
Rot. Bonds3

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

(4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone (PubChem CID 62774588) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is (4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
PubChem CID62774588
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name(4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)c2ccc(N)cc2F)CC1
InChIInChI=1S/C15H22FN3O/c1-3-11(2)18-6-8-19(9-7-18)15(20)13-5-4-12(17)10-14(13)16/h4-5,10-11H,3,6-9,17H2,1-2H3
InChIKeySXLCVRMELDCQRW-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

(2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62775760
[4-(1-aminopropan-2-yl)piperazin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107674394
(4-butan-2-ylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 105066571
(3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62773614
(4-butan-2-ylpiperazin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344300
(2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107028580
(3-amino-4-pyridinyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 105069851
(4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107028586
(4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone
CID 106993762
3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 107794773
3-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]butanoic acid
CID 154746368
(4-bromo-2-fluorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43420911

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone (CID 62774588) is (4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone is CCC(C)N1CCN(C(=O)c2ccc(N)cc2F)CC1.
What is the InChIKey of (4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The InChIKey is SXLCVRMELDCQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-3-11(2)18-6-8-19(9-7-18)15(20)13-5-4-12(17)10-14(13)16/h4-5,10-11H,3,6-9,17H2,1-2H3.
What are the key properties of (4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
(4-amino-2-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 (4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62774588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).