CID 87822920

C14H8BF5O — CID 87822920

IUPAC—
SMILES[B]c1c(F)cc(F)c(-c2c(F)cc(F)c(C)c2F)c1OC
InChIInChI=1S/C14H8BF5O/c1-5-6(16)3-7(17)10(13(5)20)11-8(18)4-9(19)12(15)14(11)21-2/h3-4H,1-2H3
InChIKeyRJDOGOINCJJQQY-UHFFFAOYSA-N
MW298.02 g/mol
LogP3.16
Rot. Bonds2

About CID 87822920

CID 87822920 (PubChem CID 87822920) has the molecular formula C14H8BF5O and a molecular weight of 298.02 g/mol.

Molecular Properties

Compound NameCID 87822920
PubChem CID87822920
Molecular FormulaC14H8BF5O
Molecular Weight298.02 g/mol
Exact Mass298.06
IUPAC Name—
SMILES[B]c1c(F)cc(F)c(-c2c(F)cc(F)c(C)c2F)c1OC
InChIInChI=1S/C14H8BF5O/c1-5-6(16)3-7(17)10(13(5)20)11-8(18)4-9(19)12(15)14(11)21-2/h3-4H,1-2H3
InChIKeyRJDOGOINCJJQQY-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.02
LogP ≤ 53.16
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 87825992
CID 87825992
CID 87823918
CID 87823918
ethane;1,3,5-trifluoro-2-methoxy-4-methylbenzene
CID 168911616
CID 87823545
CID 87823545
1-methoxy-3-[3-methoxy-2,4,6-trimethyl-5-(3,4,5-trifluorophenyl)phenyl]-2,4,6-trimethyl-5-(3,4,5-trifluorophenyl)benzene
CID 89142850
CID 165401868
CID 165401868
bis(3,5-difluoro-2-methylphenyl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane
CID 177045586
3-chloro-5-fluoro-2-methoxy-6-methylphenol
CID 84662913
CID 151897513
CID 151897513
CID 87823096
CID 87823096
CID 174384413
CID 174384413
2-chloro-1,3,5-trifluoro-4-methylbenzene
CID 54150914

Frequently Asked Questions

What is the IUPAC name of CID 87822920?
The IUPAC name of CID 87822920 (CID 87822920) is not available.
What is the SMILES notation for CID 87822920?
The canonical SMILES for CID 87822920 is [B]c1c(F)cc(F)c(-c2c(F)cc(F)c(C)c2F)c1OC.
What is the InChIKey of CID 87822920?
The InChIKey is RJDOGOINCJJQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BF5O/c1-5-6(16)3-7(17)10(13(5)20)11-8(18)4-9(19)12(15)14(11)21-2/h3-4H,1-2H3.
What are the key properties of CID 87822920?
CID 87822920 has a molecular weight of 298.02 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87822920 is sourced from PubChem (CID 87822920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).