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Chemical ID: 4604075

Chemical ID:

4604075

Name [?]:

1-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-butan-1-one

SMILES [?]:

CN1CCN(CC1)CCCC(=O)c2ccc(cc2)F

InChi [?]:

InChI=1/C15H21FN2O/c1-17-9-11-18(12-10-17)8-2-3-15(19)13-4-6-14(16)7-5-13/h4-7H,2-3,8-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,9,10,14,18,15,17,8,3,7,4,6,13,16,11,19,2,5,12/E:(4,5)(6,7)(9,10)(11,12)/rA:19nCNCCNCCCCCCOCCCCCCF/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₁FN₂O
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.06535
Area:	468.195
Solvation:	-3.63953
Coulombic:	-21.1529

Bond Count [?]

All:	20
Single:	16
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	264.339
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.71
LogP (Chemaxon):	1.6

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value