CID 21097800

C14H6BF8 — CID 21097800

IUPAC—
SMILESCc1c(F)c(F)c(F)c([B]c2c(F)c(C)c(F)c(F)c2F)c1F
InChIInChI=1S/C14H6BF8/c1-3-7(16)5(11(20)13(22)9(3)18)15-6-8(17)4(2)10(19)14(23)12(6)21/h1-2H3
InChIKeyYAPRFIQEYVLQFU-UHFFFAOYSA-N
MW337.00 g/mol
LogP3.07
Rot. Bonds2

About CID 21097800

CID 21097800 (PubChem CID 21097800) has the molecular formula C14H6BF8 and a molecular weight of 337.00 g/mol.

Molecular Properties

Compound NameCID 21097800
PubChem CID21097800
Molecular FormulaC14H6BF8
Molecular Weight337.00 g/mol
Exact Mass337.04
IUPAC Name—
SMILESCc1c(F)c(F)c(F)c([B]c2c(F)c(C)c(F)c(F)c2F)c1F
InChIInChI=1S/C14H6BF8/c1-3-7(16)5(11(20)13(22)9(3)18)15-6-8(17)4(2)10(19)14(23)12(6)21/h1-2H3
InChIKeyYAPRFIQEYVLQFU-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.00
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Pentafluoromethylbenzene
CID 69869
cis-2,3,4,5,6-Pentafluorostilbene
CID 24787997
2,3,5,6-Tetrafluoro-p-xylene
CID 136549
4,4'-Dimethyloctafluorobiphenyl
CID 262911
Benzene, 1,1'-(1,2-ethanediyl)bis[2,3,4,5,6-pentafluoro-
CID 356556
1,2,3,4,5-Pentafluoro-6-(prop-1-en-2-yl)benzene
CID 262948
Benzene, ethylpentafluoro-
CID 602498
trans-2,3,4,5,6-Pentafluorostilbene
CID 11231021
Parylene F dimer
CID 11739627
Tetra-fluoro-m-xylene
CID 13086351
1-Butyl-2,3,4,5,6-pentafluorobenzene
CID 14092718
1-Cyclohexyl-2,3,4,5,6-pentafluorobenzene
CID 15048646

Frequently Asked Questions

What is the IUPAC name of CID 21097800?
The IUPAC name of CID 21097800 (CID 21097800) is not available.
What is the SMILES notation for CID 21097800?
The canonical SMILES for CID 21097800 is Cc1c(F)c(F)c(F)c([B]c2c(F)c(C)c(F)c(F)c2F)c1F.
What is the InChIKey of CID 21097800?
The InChIKey is YAPRFIQEYVLQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BF8/c1-3-7(16)5(11(20)13(22)9(3)18)15-6-8(17)4(2)10(19)14(23)12(6)21/h1-2H3.
What are the key properties of CID 21097800?
CID 21097800 has a molecular weight of 337.00 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21097800 is sourced from PubChem (CID 21097800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).