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Chemical ID: 7121612

Chemical ID:

7121612

Name [?]:

cyclohexyl-[3-(4-fluorophenoxy)-2-hydroxy-propyl]-methyl-ammonium

SMILES [?]:

C[NH+](CC(COc1ccc(cc1)F)O)C2CCCCC2

InChi [?]:

InChI=1/C16H24FNO2/c1-18(14-5-3-2-4-6-14)11-15(19)12-20-16-9-7-13(17)8-10-16/h7-10,14-15,19H,2-6,11-12H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,18,17,19,16,20,9,11,8,12,3,5,10,15,4,7,13,2,14,6/E:(3,4)(5,6)(7,8)(9,10)/rA:20cCN+CCCOCCCCCCFOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s4;s2;s15;s16;s17;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₅FNO₂₊
All Atoms:	45
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	-22.1922
Area:	483.532
Solvation:	-34.2805
Coulombic:	2.48418

Bond Count [?]

All:	21
Single:	18
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	282.374
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.11
LogP (Chemaxon):	3.13

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