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CAS 1044768-74-2 3-(3,5-difluorophenyl)piperidine molecular structure lightbox
CAS RN: 1044768-74-2

3-(3,5-difluorophenyl)piperidine

  • Product code: SSC-006258
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1044768-74-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry

1044768-74-2 / 3-(3,5-difluorophenyl)piperidine

3-(3,5-difluorophenyl)piperidine | MFCD11047461 | SCHEMBL24127329

Standard CAS: 1044768-74-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1044768-74-2
Multi CAS
No
Molecular Formula
C11H13F2N
Molecular Weight
197.220000
Exact Mass
197.101606
SMILES
C1CC(CNC1)C2=CC(=CC(=C2)F)F
InChI
InChI=1S/C11H13F2N/c12-10-4-9(5-11(13)6-10)8-2-1-3-14-7-8/h4-6,8,14H,1-3,7H2
InChIKey
WNZBTKIPUMKOPR-UHFFFAOYSA-N
Synonyms
3-(3,5-difluorophenyl)piperidine MFCD11047461 SCHEMBL24127329 AKOS006308388 AS-61036

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.2
TPSA
12.03

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
2.2
Consensus LogP
2.26
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly 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)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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