[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide

C14H12BClF3O- — CID 83137066

IUPAC[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide
SMILESCc1cc(OCc2cccc(Cl)c2)ccc1[B-](F)(F)F
InChIInChI=1S/C14H12BClF3O/c1-10-7-13(5-6-14(10)15(17,18)19)20-9-11-3-2-4-12(16)8-11/h2-8H,9H2,1H3/q-1
InChIKeyZJYHINJZAYEWSZ-UHFFFAOYSA-N
MW299.51 g/mol
LogP4.28
Rot. Bonds4

About [4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide

[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide (PubChem CID 83137066) has the molecular formula C14H12BClF3O- and a molecular weight of 299.51 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide
PubChem CID83137066
Molecular FormulaC14H12BClF3O-
Molecular Weight299.51 g/mol
Exact Mass299.06
IUPAC Name[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide
SMILESCc1cc(OCc2cccc(Cl)c2)ccc1[B-](F)(F)F
InChIInChI=1S/C14H12BClF3O/c1-10-7-13(5-6-14(10)15(17,18)19)20-9-11-3-2-4-12(16)8-11/h2-8H,9H2,1H3/q-1
InChIKeyZJYHINJZAYEWSZ-UHFFFAOYSA-N
XLogP4.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.51
LogP ≤ 54.28
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

potassium [3-[(3-chlorophenyl)methoxy]phenyl]-trifluoroboranuide
CID 63675843
5-[(3-chlorophenyl)methoxy]-2-methylbenzoic acid
CID 59760044
1-chloro-3-[(4-methoxyphenoxy)methyl]benzene
CID 112788879
[4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide
CID 113347343
trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide
CID 83140922
4-[(3-chlorophenoxy)methyl]-1,2-dimethylbenzene
CID 64764553
2,5-bis[(3-chlorophenyl)methoxy]phenol
CID 139941886
1-chloro-3-[(3-methoxyphenyl)methoxy]benzene
CID 60627845
[3-[(3-chlorophenyl)methoxy]phenyl]methanol
CID 28562037
methyl 2-amino-5-[(3-chlorophenyl)methoxy]-3-methylbenzoate
CID 63552597
4-bromo-2-[(3-chlorophenyl)methoxy]-1-methylbenzene
CID 107284184
2-amino-5-[(3-chlorophenyl)methoxy]benzoic acid
CID 65125909

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide?
The IUPAC name of [4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide (CID 83137066) is [4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide.
What is the SMILES notation for [4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide?
The canonical SMILES for [4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide is Cc1cc(OCc2cccc(Cl)c2)ccc1[B-](F)(F)F.
What is the InChIKey of [4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide?
The InChIKey is ZJYHINJZAYEWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BClF3O/c1-10-7-13(5-6-14(10)15(17,18)19)20-9-11-3-2-4-12(16)8-11/h2-8H,9H2,1H3/q-1.
What are the key properties of [4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide?
[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide has a molecular weight of 299.51 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide is sourced from PubChem (CID 83137066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).