(4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate

C16H24FN3O3 — CID 158797916

IUPAC(4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate
SMILESCC(C)(C)OC=O.Nc1ccc(C(=O)N2CCNCC2)cc1F
InChIInChI=1S/C11H14FN3O.C5H10O2/c12-9-7-8(1-2-10(9)13)11(16)15-5-3-14-4-6-15;1-5(2,3)7-4-6/h1-2,7,14H,3-6,13H2;4H,1-3H3
InChIKeyITCCIWYUZGDPEN-UHFFFAOYSA-N
MW325.38 g/mol
LogP1.41
Rot. Bonds2

About (4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate

(4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate (PubChem CID 158797916) has the molecular formula C16H24FN3O3 and a molecular weight of 325.38 g/mol. Its IUPAC name is (4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate.

Molecular Properties

Compound Name(4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate
PubChem CID158797916
Molecular FormulaC16H24FN3O3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Name(4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate
SMILESCC(C)(C)OC=O.Nc1ccc(C(=O)N2CCNCC2)cc1F
InChIInChI=1S/C11H14FN3O.C5H10O2/c12-9-7-8(1-2-10(9)13)11(16)15-5-3-14-4-6-15;1-5(2,3)7-4-6/h1-2,7,14H,3-6,13H2;4H,1-3H3
InChIKeyITCCIWYUZGDPEN-UHFFFAOYSA-N
XLogP1.41
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;(3-chlorophenyl)-piperazin-1-ylmethanone
CID 174747134
tert-butyl formate;piperazin-1-yl(pyridin-3-yl)methanone
CID 175327380
tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156701343
(4-fluoro-3-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119032534
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
[3-amino-4-(dimethylamino)phenyl]-piperazin-1-ylmethanone
CID 110488299
5-(piperazine-1-carbonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 54171274
(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
CID 86004677
tert-butyl formate;3-fluoro-4-piperazin-1-ylphenol
CID 174458308
[3-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]-piperazin-1-ylmethanone
CID 119401901
(5-amino-2,4-difluorophenyl)-piperazin-1-ylmethanone
CID 82511462
3,5-bis(piperazine-1-carbonyl)benzoic acid
CID 90342459

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate?
The IUPAC name of (4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate (CID 158797916) is (4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate.
What is the SMILES notation for (4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate?
The canonical SMILES for (4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate is CC(C)(C)OC=O.Nc1ccc(C(=O)N2CCNCC2)cc1F.
What is the InChIKey of (4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate?
The InChIKey is ITCCIWYUZGDPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O.C5H10O2/c12-9-7-8(1-2-10(9)13)11(16)15-5-3-14-4-6-15;1-5(2,3)7-4-6/h1-2,7,14H,3-6,13H2;4H,1-3H3.
What are the key properties of (4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate?
(4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate has a molecular weight of 325.38 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate is sourced from PubChem (CID 158797916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).