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Chemical ID: 7207768

Chemical ID:

7207768

Name [?]:

benzyl-[2-[(4-fluorophenyl)carbamoyl]ethyl]-methyl-ammonium

SMILES [?]:

C[NH+](CCC(=O)Nc1ccc(cc1)F)Cc2ccccc2

InChi [?]:

InChI=1/C17H19FN2O/c1-20(13-14-5-3-2-4-6-14)12-11-17(21)19-16-9-7-15(18)8-10-16/h2-10H,11-13H2,1H3,(H,19,21)/p+1

InChi Info:

AuxInfo=1/1/N:1,19,18,20,17,21,10,12,9,13,4,3,15,16,11,8,5,14,7,2,6/E:(3,4)(5,6)(7,8)(9,10)/rA:21cCN+CCCONCCCCCCFCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s11;s2;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀FN₂O+
All Atoms:	41
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	-22.2832
Area:	499.434
Solvation:	-34.7691
Coulombic:	7.40616

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	287.352
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.83
LogP (Chemaxon):	3.34

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