Chemical ID: 5012497

c1cc(cc(c1)C(F)(F)F)C2CCCCCN2
Chemical ID:
5012497
Name [?]:
2-[3-(trifluoromethyl)phenyl]azepane
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)C2CCCCCN2
InChi [?]:
InChI=1/C13H16F3N/c14-13(15,16)11-6-4-5-10(9-11)12-7-2-1-3-8-17-12/h4-6,9,12,17H,1-3,7-8H2
InChi Info:
AuxInfo=1/0/N:14,13,15,1,2,6,12,16,4,3,5,11,7,8,9,10,17/E:(14,15,16)/rA:17cCCCCCCCFFFCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;s11;s12;s13;s14;s15;s11s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H16F3N
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:8.34095
Area:391.808
Solvation:-1.45424
Coulombic:-29.7218
Bond Count [?]
All:18
Single:15
Double:3
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:243.268
H-Bond Donors:1
H-Bond Acceptors:1
XLogP:3.78
LogP (Chemaxon):3.64

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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