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Chemical ID: 7120985

Chemical ID:

7120985

Name [?]:

1-(1-ethylpropyl)-4-[(3-fluorophenyl)methyl]-2,3,5,6-tetrahydropyrazine

SMILES [?]:

CCC(CC)[NH+]1CC[NH+](CC1)Cc2cccc(c2)F

InChi [?]:

InChI=1/C16H25FN2/c1-3-16(4-2)19-10-8-18(9-11-19)13-14-6-5-7-15(17)12-14/h5-7,12,16H,3-4,8-11,13H2,1-2H3/p+2

InChi Info:

AuxInfo=1/1/N:1,5,2,4,15,14,16,8,10,7,11,18,12,13,17,3,19,9,6/E:(1,2)(3,4)(8,9)(10,11)/rA:19nCCCCCN+CCN+CCCCCCCCCF/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s6s10;s9;s12;s13;d14;s15;d16;d13s17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₇FN₂₊₂
All Atoms:	46
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	-92.9208
Area:	459.279
Solvation:	-104.403
Coulombic:	108.607

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	266.397
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.18
LogP (Chemaxon):	3.57

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