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CAS 11113-63-6 Fluorinated carbon molecular structure lightbox
CAS RN: 11113-63-6

Fluorinated carbon

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  • Product code: starshine_CAS11113-63-6
  • Purity/Analytical Methods: >99.0%
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11113-63-6 / methane;molecular fluorine

Graphite fluoride | EINECS 234-345-5 | RefChem:782695

Standard CAS: 11113-63-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
11113-63-6
Multi CAS
No
Molecular Formula
CH4F2
Molecular Weight
54.039000
Exact Mass
54.028106
SMILES
C.FF
InChI
InChI=1S/CH4.F2/c;1-2/h1H4;
InChIKey
QLOAVXSYZAJECW-UHFFFAOYSA-N
Synonyms
Graphite fluoride EINECS 234-345-5 RefChem:782695 Graphite fluorinated, polymer Fluorinated carbon

Physical Properties

Physical Description
Poly(carbon monofluoride): Gray-white solid; Poly(dicarbon monofluoride): Dark gray-black solid; [Merck Index] 27% F minimum: Black odorless powder; 62% F minimum: White odorless powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
3
Fraction Csp3
1
H-bond acceptors
2
Molar refractivity
8.95
TPSA
0.0000

LogP / Solubility

WLOGP
1.48
MLOGP
1.28
XLogP3
1.48
Consensus LogP
1.41
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1

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