ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7509248

Chemical ID:

7509248

Name [?]:

N-[(2,5-dimethoxyphenyl)methyl]-3-fluoro-aniline

SMILES [?]:

COc1ccc(c(c1)CNc2cccc(c2)F)OC

InChi [?]:

InChI=1/C15H16FNO2/c1-18-14-6-7-15(19-2)11(8-14)10-17-13-5-3-4-12(16)9-13/h3-9,17H,10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,13,14,12,4,5,8,16,9,7,15,11,3,6,17,10,2,18/rA:19nCOCCCCCCCNCCCCCCFOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s6;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆FNO₂
All Atoms:	35
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	6.60499
Area:	451.542
Solvation:	-4.68356
Coulombic:	-30.2661

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.37
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value