potassium trifluoro-[4-fluoro-3-[(3-methylphenyl)methoxy]phenyl]boranuide

C14H12BF4KO — CID 114675053

IUPACpotassium trifluoro-[4-fluoro-3-[(3-methylphenyl)methoxy]phenyl]boranuide
SMILESCc1cccc(COc2cc([B-](F)(F)F)ccc2F)c1.[K+]
InChIInChI=1S/C14H12BF4O.K/c1-10-3-2-4-11(7-10)9-20-14-8-12(15(17,18)19)5-6-13(14)16;/h2-8H,9H2,1H3;/q-1;+1
InChIKeyHBCGPAAQHIKDIJ-UHFFFAOYSA-N
MW322.15 g/mol
LogP0.77
Rot. Bonds4

About potassium trifluoro-[4-fluoro-3-[(3-methylphenyl)methoxy]phenyl]boranuide

potassium trifluoro-[4-fluoro-3-[(3-methylphenyl)methoxy]phenyl]boranuide (PubChem CID 114675053) has the molecular formula C14H12BF4KO and a molecular weight of 322.15 g/mol. Its IUPAC name is potassium trifluoro-[4-fluoro-3-[(3-methylphenyl)methoxy]phenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[4-fluoro-3-[(3-methylphenyl)methoxy]phenyl]boranuide
PubChem CID114675053
Molecular FormulaC14H12BF4KO
Molecular Weight322.15 g/mol
Exact Mass322.06
IUPAC Namepotassium trifluoro-[4-fluoro-3-[(3-methylphenyl)methoxy]phenyl]boranuide
SMILESCc1cccc(COc2cc([B-](F)(F)F)ccc2F)c1.[K+]
InChIInChI=1S/C14H12BF4O.K/c1-10-3-2-4-11(7-10)9-20-14-8-12(15(17,18)19)5-6-13(14)16;/h2-8H,9H2,1H3;/q-1;+1
InChIKeyHBCGPAAQHIKDIJ-UHFFFAOYSA-N
XLogP0.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 50.77
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

trifluoro-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]boranuide
CID 63677902
potassium trifluoro-[2-[(3-methylphenyl)methoxy]phenyl]boranuide
CID 63676819
potassium trifluoro-[4-fluoro-3-[(6-methyl-2-pyridinyl)methoxy]phenyl]boranuide
CID 114674951
potassium trifluoro-[4-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]boranuide
CID 114675043
trifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide
CID 114675062
potassium trifluoro-[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boranuide
CID 114674955
[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]boronic acid
CID 64855051
potassium [4-[(4-chlorophenyl)methoxy]-3-methylphenyl]-trifluoroboranuide
CID 63676426
3-[(2-fluoro-5-methylphenoxy)methyl]benzenecarboximidamide
CID 64853652
trifluoro-(4-fluoro-3-methoxyphenyl)boranuide
CID 112694622
potassium trifluoro-[3-[(4-methylphenyl)methoxy]phenyl]boranuide
CID 63678267
N-[[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 64856039

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[4-fluoro-3-[(3-methylphenyl)methoxy]phenyl]boranuide?
The IUPAC name of potassium trifluoro-[4-fluoro-3-[(3-methylphenyl)methoxy]phenyl]boranuide (CID 114675053) is potassium trifluoro-[4-fluoro-3-[(3-methylphenyl)methoxy]phenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[4-fluoro-3-[(3-methylphenyl)methoxy]phenyl]boranuide?
The canonical SMILES for potassium trifluoro-[4-fluoro-3-[(3-methylphenyl)methoxy]phenyl]boranuide is Cc1cccc(COc2cc([B-](F)(F)F)ccc2F)c1.[K+].
What is the InChIKey of potassium trifluoro-[4-fluoro-3-[(3-methylphenyl)methoxy]phenyl]boranuide?
The InChIKey is HBCGPAAQHIKDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BF4O.K/c1-10-3-2-4-11(7-10)9-20-14-8-12(15(17,18)19)5-6-13(14)16;/h2-8H,9H2,1H3;/q-1;+1.
What are the key properties of potassium trifluoro-[4-fluoro-3-[(3-methylphenyl)methoxy]phenyl]boranuide?
potassium trifluoro-[4-fluoro-3-[(3-methylphenyl)methoxy]phenyl]boranuide has a molecular weight of 322.15 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[4-fluoro-3-[(3-methylphenyl)methoxy]phenyl]boranuide is sourced from PubChem (CID 114675053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).