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CAS 116574-75-5 3-Fluoropiperidine hydrochloride molecular structure lightbox
CAS RN: 116574-75-5

3-Fluoropiperidine hydrochloride

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116574-75-5 / 3-fluoropiperidine

3-fluoropiperidine | DTXSID30922100 | RefChem:501998

Standard CAS: 116574-75-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116574-75-5
Multi CAS
Yes
Molecular Formula
C5H10FN
Molecular Weight
103.140000
Exact Mass
103.079727
SMILES
C1CC(CNC1)F
InChI
InChI=1S/C5H10FN/c6-5-2-1-3-7-4-5/h5,7H,1-4H2
InChIKey
YUKQZLBLVRAJSW-UHFFFAOYSA-N
Synonyms
3-fluoropiperidine DTXSID30922100 RefChem:501998 DTXCID30993052 Piperidine, 3-fluoro-

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
27
TPSA
12.03

LogP / Solubility

WLOGP
0.71
MLOGP
0.61
XLogP3
0.7
Consensus LogP
0.67
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-0.92
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.92
Class (SILICOS-IT)
Very 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)
-2.85

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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