ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4171448

Chemical ID:

4171448

Name [?]:

3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenol

SMILES [?]:

c1cc(cc(c1)O)CN2CCN(CC2)c3ccc(cc3)F

InChi [?]:

InChI=1/C17H19FN2O/c18-15-4-6-16(7-5-15)20-10-8-19(9-11-20)13-14-2-1-3-17(21)12-14/h1-7,12,21H,8-11,13H2

InChi Info:

AuxInfo=1/0/N:1,2,6,17,19,16,20,10,14,11,13,4,8,3,18,15,5,21,9,12,7/E:(4,5)(6,7)(8,9)(10,11)/rA:21nCCCCCCOCNCCNCCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉FN₂O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.21006
Area:	474.662
Solvation:	-3.6565
Coulombic:	-32.1338

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	286.344
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.34
LogP (Chemaxon):	3.74

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value