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Chemical ID: 5019496

Chemical ID:

5019496

Name [?]:

diethyl 2-[(3-fluorophenyl)methyl]propanedioate

SMILES [?]:

CCOC(=O)C(Cc1cccc(c1)F)C(=O)OCC

InChi [?]:

InChI=1/C14H17FO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-6-5-7-11(15)8-10/h5-8,12H,3-4,9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,2,18,10,9,11,13,7,8,12,6,4,15,14,5,16,3,17/E:(1,2)(3,4)(13,14)(16,17)(18,19)/rA:19nCCOCOCCCCCCCCFCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s12;s6;d15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇FO₄
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.43491
Area:	444.195
Solvation:	-3.66997
Coulombic:	-40.4892

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	268.281
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.01
LogP (Chemaxon):	2.76

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value