ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7090270

Chemical ID:

7090270

Name [?]:

3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole

SMILES [?]:

Cc1cc(n[nH]1)C(C(C(F)(F)F)(F)F)(F)F

InChi [?]:

InChI=1/C7H5F7N2/c1-3-2-4(16-15-3)5(8,9)6(10,11)7(12,13)14/h2H,1H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,3,2,4,7,8,9,15,16,13,14,10,11,12,6,5/E:(8,9)(10,11)(12,13,14)/rA:16nCCCCNNCCCFFFFFFF/rB:s1;d2;s3;d4;s2s5;s4;s7;s8;s9;s9;s9;s8;s8;s7;s7;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₇H₅F₇N₂
All Atoms:	21
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	5.48667
Area:	333.096
Solvation:	-2.84073
Coulombic:	-50.1763

Bond Count [?]

All:	16
Single:	14
Double:	2
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	250.117
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	2.95
LogP (Chemaxon):	3.34

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