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

C15H22FN3O — CID 62773614

IUPAC(3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C15H22FN3O/c1-3-11(2)18-6-8-19(9-7-18)15(20)12-4-5-13(16)14(17)10-12/h4-5,10-11H,3,6-9,17H2,1-2H3
InChIKeySDIQYPKVHWQSQW-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.96
Rot. Bonds3

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

(3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone (PubChem CID 62773614) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is (3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
PubChem CID62773614
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name(3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C15H22FN3O/c1-3-11(2)18-6-8-19(9-7-18)15(20)12-4-5-13(16)14(17)10-12/h4-5,10-11H,3,6-9,17H2,1-2H3
InChIKeySDIQYPKVHWQSQW-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

(3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 39354170
(4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107728492
(2-amino-4-pyridinyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62776991
1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one
CID 167801819
(4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62774588
(3-amino-4-fluorophenyl)-piperidin-1-ylmethanone
CID 39245269
(4-butan-2-ylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 55116787
(2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62775760
(4-butan-2-ylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 113072939
methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate
CID 61114419
(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778016
[4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 796451

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone (CID 62773614) is (3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone is CCC(C)N1CCN(C(=O)c2ccc(F)c(N)c2)CC1.
What is the InChIKey of (3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The InChIKey is SDIQYPKVHWQSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-3-11(2)18-6-8-19(9-7-18)15(20)12-4-5-13(16)14(17)10-12/h4-5,10-11H,3,6-9,17H2,1-2H3.
What are the key properties of (3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
(3-amino-4-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 (3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62773614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).