ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4225733

Chemical ID:

4225733

Name [?]:

1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-methyl-butan-1-one

SMILES [?]:

CC(C)CC(=O)N1CCN(CC1)C(=O)c2cccc(c2)F

InChi [?]:

InChI=1/C16H21FN2O2/c1-12(2)10-15(20)18-6-8-19(9-7-18)16(21)13-4-3-5-14(17)11-13/h3-5,11-12H,6-10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,17,16,18,8,12,9,11,4,20,2,15,19,5,13,21,7,10,6,14/E:(1,2)(6,7)(8,9)/rA:21nCCCCCONCCNCCCOCCCCCCF/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;d16;s17;d18;d15s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₁FN₂O₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.42545
Area:	484.139
Solvation:	-3.67803
Coulombic:	-36.859

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	292.349
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.49
LogP (Chemaxon):	1.79

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value