ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5515003

Chemical ID:

5515003

Name [?]:

1-[(4-fluorophenyl)methylamino]-3-(4-methylphenoxy)-propan-2-ol

SMILES [?]:

Cc1ccc(cc1)OCC(CNCc2ccc(cc2)F)O

InChi [?]:

InChI=1/C17H20FNO2/c1-13-2-8-17(9-3-13)21-12-16(20)11-19-10-14-4-6-15(18)7-5-14/h2-9,16,19-20H,10-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,15,19,16,18,4,6,13,11,9,2,14,17,10,5,20,12,21,8/E:(2,3)(4,5)(6,7)(8,9)/rA:21cCCCCCCCOCCCNCCCCCCCFO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;s10;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀FNO₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	7.20302
Area:	515.44
Solvation:	-5.68298
Coulombic:	-37.4385

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	289.345
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.19
LogP (Chemaxon):	3.42

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value