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CAS 1000512-60-6 2-(3-(trifluoroMethyl)pyridin-2-yl)acetonitrile molecular structure lightbox
CAS RN: 1000512-60-6

2-(3-(trifluoroMethyl)pyridin-2-yl)acetonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260324 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1000512-60-6
  • Purity/Analytical Methods: >99.0%
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1000512-60-6 / 2-[3-(trifluoromethyl)-2-pyridinyl]acetonitrile

2-(3-(trifluoromethyl)pyridin-2-yl)acetonitrile | 1000512-60-6 | 2-[3-(trifluoromethyl)pyridin-2-yl]acetonitrile

Standard CAS: 1000512-60-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000512-60-6
Multi CAS
No
Molecular Formula
C8H5F3N2
Molecular Weight
186.130000
Exact Mass
186.040483
SMILES
C1=CC(=C(N=C1)CC#N)C(F)(F)F
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-5-13-7(6)3-4-12/h1-2,5H,3H2
InChIKey
LHDMNKDCBZZRNB-UHFFFAOYSA-N
Synonyms
2-(3-(trifluoromethyl)pyridin-2-yl)acetonitrile 1000512-60-6 2-[3-(trifluoromethyl)pyridin-2-yl]acetonitrile 2-Pyridineacetonitrile, 3-(trifluoromethyl)- MFCD09923754

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.56
TPSA
36.68

LogP / Solubility

WLOGP
2.17
MLOGP
1.9
XLogP3
1.4
Consensus LogP
1.82
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately 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)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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