ChemDB: Chemical Search
Download
Chemical ID: 4179018
Chemical ID:
4179018
Name [?]:
N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)-butan-2-amine
SMILES [?]:
CC(CCc1ccc(cc1)OC)NCc2ccc(cc2)F
InChi [?]:
InChI=1/C18H22FNO/c1-14(20-13-16-5-9-17(19)10-6-16)3-4-15-7-11-18(21-2)12-8-15/h5-12,14,20H,3-4,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,3,4,16,20,6,10,17,19,7,9,14,2,5,15,18,8,21,13,11/E:(5,6)(7,8)(9,10)(11,12)/rA:21cCCCCCCCCCCOCNCCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s2;s13;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22FNO |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.37923 |
Area: | 516.954 |
Solvation: | -3.54461 |
Coulombic: | -22.2289 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 287.372 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.3 |
LogP (Chemaxon): | 4.3 |
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 |
---|