ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5454175

Chemical ID:

5454175

Name [?]:

N-[(2-fluorophenyl)methyl]-3,5-dimethoxy-4-methyl-benzamide

SMILES [?]:

Cc1c(cc(cc1OC)C(=O)NCc2ccccc2F)OC

InChi [?]:

InChI=1/C17H18FNO3/c1-11-15(21-2)8-13(9-16(11)22-3)17(20)19-10-12-6-4-5-7-14(12)18/h4-9H,10H2,1-3H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,9,22,16,17,15,18,6,4,13,2,14,5,19,7,3,10,20,12,11,8,21/E:(2,3)(8,9)(15,16)(21,22)/rA:22nCCCCCCCOCCONCCCCCCCFOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s5;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈FNO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	7.52636
Area:	503.826
Solvation:	-5.0693
Coulombic:	-40.3983

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	303.328
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.35
LogP (Chemaxon):	2.82

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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