(3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone

C13H18FN3O — CID 39354170

IUPAC(3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C13H18FN3O/c1-2-16-5-7-17(8-6-16)13(18)10-3-4-11(14)12(15)9-10/h3-4,9H,2,5-8,15H2,1H3
InChIKeyUBWUWKBLPAYXRE-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.19
Rot. Bonds2

About (3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone

(3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone (PubChem CID 39354170) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is (3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
PubChem CID39354170
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name(3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C13H18FN3O/c1-2-16-5-7-17(8-6-16)13(18)10-3-4-11(14)12(15)9-10/h3-4,9H,2,5-8,15H2,1H3
InChIKeyUBWUWKBLPAYXRE-UHFFFAOYSA-N
XLogP1.19
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.19
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-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 67385652
methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate
CID 61114419
(3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62773614
(3-amino-4-fluorophenyl)-piperidin-1-ylmethanone
CID 39245269
(4-aminophenyl)-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
CID 119826621
(3-amino-2,6-difluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 79772864
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
3-amino-N-(1-ethylpiperidin-4-yl)-4-fluoro-N-methylbenzamide
CID 43574421
1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one
CID 167801819
N-(3,4-difluorophenyl)-4-(4-ethylpiperazine-1-carbonyl)benzamide
CID 109046325
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
N-[1-(3-amino-4-fluorobenzoyl)piperidin-4-yl]acetamide
CID 115738808

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of (3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone (CID 39354170) is (3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for (3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc(F)c(N)c2)CC1.
What is the InChIKey of (3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is UBWUWKBLPAYXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-2-16-5-7-17(8-6-16)13(18)10-3-4-11(14)12(15)9-10/h3-4,9H,2,5-8,15H2,1H3.
What are the key properties of (3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone?
(3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 251.30 g/mol, XLogP of 1.19, 2 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-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 39354170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).