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CAS 117113-98-1 4-(4-FLUOROBENZYLOXY)BENZYL ALCOHOL molecular structure lightbox
CAS RN: 117113-98-1

4-(4-FLUOROBENZYLOXY)BENZYL ALCOHOL

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250612 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS117113-98-1
  • Purity/Analytical Methods: >99.0%
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117113-98-1 / [4-[(4-fluorophenyl)methoxy]phenyl]methanol

4-(4-Fluorobenzyloxy)benzyl alcohol | [4-[(4-fluorophenyl)methoxy]phenyl]methanol | (4-((4-fluorobenzyl)oxy)phenyl)methanol

Standard CAS: 117113-98-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117113-98-1
Multi CAS
No
Molecular Formula
C14H13FO2
Molecular Weight
232.250000
Exact Mass
232.089958
SMILES
C1=CC(=CC=C1CO)OCC2=CC=C(C=C2)F
InChI
InChI=1S/C14H13FO2/c15-13-5-1-12(2-6-13)10-17-14-7-3-11(9-16)4-8-14/h1-8,16H,9-10H2
InChIKey
FNWSEJASZBRBDB-UHFFFAOYSA-N
Synonyms
4-(4-Fluorobenzyloxy)benzyl alcohol [4-[(4-fluorophenyl)methoxy]phenyl]methanol (4-((4-fluorobenzyl)oxy)phenyl)methanol {4-[(4-fluorophenyl)methoxy]phenyl}methanol Benzenemethanol, 4-[(4-fluorophenyl)methoxy]-

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.1
TPSA
29.46

LogP / Solubility

WLOGP
2.9
MLOGP
2.55
XLogP3
2.6
Consensus LogP
2.68
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

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

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