(2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone

C14H16FN3O — CID 54905879

IUPAC(2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2cc(F)ccc2N)CC1
InChIInChI=1S/C14H16FN3O/c1-2-5-17-6-8-18(9-7-17)14(19)12-10-11(15)3-4-13(12)16/h1,3-4,10H,5-9,16H2
InChIKeyHBVFJGPBPIOFDR-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.80
Rot. Bonds2

About (2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone

(2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone (PubChem CID 54905879) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is (2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
PubChem CID54905879
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name(2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2cc(F)ccc2N)CC1
InChIInChI=1S/C14H16FN3O/c1-2-5-17-6-8-18(9-7-17)14(19)12-10-11(15)3-4-13(12)16/h1,3-4,10H,5-9,16H2
InChIKeyHBVFJGPBPIOFDR-UHFFFAOYSA-N
XLogP0.80
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-5-fluorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61042349
(4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 54905926
(2-amino-4-fluorophenyl)-(azocan-1-yl)methanone
CID 55139020
2-[1-(2-amino-5-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 79614807
(2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone
CID 43535352
(2-amino-5-fluorophenyl)-(4-propylpiperidin-1-yl)methanone
CID 62198513
(2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55217325
(2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 154914602
1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 62074859
2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336111
[4-(2-aminoethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049798
(2-bromo-5-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 24709222

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The IUPAC name of (2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone (CID 54905879) is (2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The canonical SMILES for (2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone is C#CCN1CCN(C(=O)c2cc(F)ccc2N)CC1.
What is the InChIKey of (2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The InChIKey is HBVFJGPBPIOFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-2-5-17-6-8-18(9-7-17)14(19)12-10-11(15)3-4-13(12)16/h1,3-4,10H,5-9,16H2.
What are the key properties of (2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
(2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone has a molecular weight of 261.30 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 54905879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).