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Chemical ID: 5549698

Chemical ID:

5549698

Name [?]:

1-(5-bicyclo[2.2.1]hept-2-enylmethyl)-4-[(3-fluorophenyl)methyl]piperazine

SMILES [?]:

c1cc(cc(c1)F)CN2CCN(CC2)CC3CC4CC3C=C4

InChi [?]:

InChI=1/C19H25FN2/c20-19-3-1-2-16(12-19)13-21-6-8-22(9-7-21)14-18-11-15-4-5-17(18)10-15/h1-5,12,15,17-18H,6-11,13-14H2

InChi Info:

AuxInfo=1/0/N:1,2,6,22,21,10,14,11,13,19,17,4,8,15,18,3,20,16,5,7,9,12/E:(6,7)(8,9)/rA:22cCCCCCCFCNCCNCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;s9s13;s12;s15;s16;s17;s18;s16s19;s20;s18d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₅FN₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	3

ZAP Information [?]

Total:	10.1094
Area:	499.531
Solvation:	-2.37891
Coulombic:	-16.1392

Bond Count [?]

All:	25
Single:	21
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	300.414
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.61
LogP (Chemaxon):	3.27

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value