ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7102209

Chemical ID:

7102209

Name [?]:

N-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-phenyl]methyl]-2-methyl-propan-1-amine

SMILES [?]:

CC(C)CNCc1ccc(c(c1)OC)OCc2ccccc2F

InChi [?]:

InChI=1/C19H24FNO2/c1-14(2)11-21-12-15-8-9-18(19(10-15)22-3)23-13-16-6-4-5-7-17(16)20/h4-10,14,21H,11-13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,14,19,20,18,21,8,9,12,4,6,16,2,7,17,22,10,11,23,5,13,15/E:(1,2)/rA:23nCCCCNCCCCCCCOCOCCCCCCCF/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s10;s15;s16;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₄FNO₂
All Atoms:	47
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.20843
Area:	554.212
Solvation:	-4.64687
Coulombic:	-30.1207

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	317.398
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.04
LogP (Chemaxon):	4.2

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