[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane

C13H11BClFO — CID 91869279

IUPAC[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane
SMILESBc1ccc(OCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C13H11BClFO/c14-10-3-6-13(12(15)7-10)17-8-9-1-4-11(16)5-2-9/h1-7H,8,14H2
InChIKeyNTYGQRQDGIJQQX-UHFFFAOYSA-N
MW248.49 g/mol
LogP2.32
Rot. Bonds3

About [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane

[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane (PubChem CID 91869279) has the molecular formula C13H11BClFO and a molecular weight of 248.49 g/mol. Its IUPAC name is [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane.

Molecular Properties

Compound Name[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane
PubChem CID91869279
Molecular FormulaC13H11BClFO
Molecular Weight248.49 g/mol
Exact Mass248.06
IUPAC Name[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane
SMILESBc1ccc(OCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C13H11BClFO/c14-10-3-6-13(12(15)7-10)17-8-9-1-4-11(16)5-2-9/h1-7H,8,14H2
InChIKeyNTYGQRQDGIJQQX-UHFFFAOYSA-N
XLogP2.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 88897804
CID 88897804
2-chloro-1-[(4-fluorophenyl)methoxy]-4-(trifluoromethyl)benzene
CID 91658261
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 59768355
1-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]ethanamine
CID 112693380
3-chloro-4-[(4-fluorophenyl)methoxy]benzamide
CID 91681954
4-[(2-chloro-4-fluorophenoxy)methyl]benzohydrazide
CID 63576415
4-chloro-3-[(4-fluorophenyl)methoxy]phenol
CID 155746244
bromozinc(1+);2-chloro-4-fluoro-1-(phenylmethoxy)benzene
CID 146002169
3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline
CID 112646523
4-[(2-chloro-4-fluorophenoxy)methyl]benzamide
CID 27313029
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane?
The IUPAC name of [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane (CID 91869279) is [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane.
What is the SMILES notation for [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane?
The canonical SMILES for [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane is Bc1ccc(OCc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane?
The InChIKey is NTYGQRQDGIJQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BClFO/c14-10-3-6-13(12(15)7-10)17-8-9-1-4-11(16)5-2-9/h1-7H,8,14H2.
What are the key properties of [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane?
[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane has a molecular weight of 248.49 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane is sourced from PubChem (CID 91869279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).