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Chemical ID: 5174813

Chemical ID:

5174813

Name [?]:

(2,3-difluoro-4-methyl-phenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

SMILES [?]:

Cc1ccc(c(c1F)F)C(=O)N2CCc3ccccc3C2

InChi [?]:

InChI=1/C17H15F2NO/c1-11-6-7-14(16(19)15(11)18)17(21)20-9-8-12-4-2-3-5-13(12)10-20/h2-7H,8-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,17,18,16,19,3,4,14,13,21,2,15,20,5,7,6,10,8,9,12,11/rA:21nCCCCCCCFFCONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s5;d10;s10;s12;s13;s14;s15;d16;s17;d18;d15s19;s12s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅F₂NO
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.23016
Area:	450.014
Solvation:	-4.02019
Coulombic:	-25.2555

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	287.304
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.67
LogP (Chemaxon):	3.7

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