1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene

C28H20F6O — CID 134465081

IUPAC1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene
SMILESCCCCCOc1cc2ccc(-c3ccc4c(c3F)-c3c-4cc(C)c(F)c3F)c(F)c2c(F)c1F
InChIInChI=1S/C28H20F6O/c1-3-4-5-10-35-19-12-14-6-7-16(24(30)20(14)27(33)26(19)32)17-9-8-15-18-11-13(2)23(29)28(34)22(18)21(15)25(17)31/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyLAZUDEKTROVUKT-UHFFFAOYSA-N
MW486.46 g/mol
LogP8.87
Rot. Bonds6

About 1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene

1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene (PubChem CID 134465081) has the molecular formula C28H20F6O and a molecular weight of 486.46 g/mol. Its IUPAC name is 1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene.

Molecular Properties

Compound Name1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene
PubChem CID134465081
Molecular FormulaC28H20F6O
Molecular Weight486.46 g/mol
Exact Mass486.14
IUPAC Name1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene
SMILESCCCCCOc1cc2ccc(-c3ccc4c(c3F)-c3c-4cc(C)c(F)c3F)c(F)c2c(F)c1F
InChIInChI=1S/C28H20F6O/c1-3-4-5-10-35-19-12-14-6-7-16(24(30)20(14)27(33)26(19)32)17-9-8-15-18-11-13(2)23(29)28(34)22(18)21(15)25(17)31/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyLAZUDEKTROVUKT-UHFFFAOYSA-N
XLogP8.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.46
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene
CID 134465070
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
bis(1-butoxy-2,3-difluoro-4-methylbenzene);bis(2,3-difluoro-1-hexoxy-4-methylbenzene);bis(2,3-difluoro-1-methyl-4-pentoxybenzene);bis(2,3-difluoro-1-methyl-4-propoxybenzene)
CID 162113743
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene
CID 58500753
3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene
CID 139860746
1-dodecoxycoronene
CID 137441070
7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene
CID 134465107
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083
1,2,8-trifluoro-3-methyl-7-[(4-propylcyclohexyl)methoxy]biphenylene
CID 134465092
1,2,8-trifluoro-3-methoxy-7-(4-propoxyphenyl)naphthalene
CID 90128789

Frequently Asked Questions

What is the IUPAC name of 1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene?
The IUPAC name of 1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene (CID 134465081) is 1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene.
What is the SMILES notation for 1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene?
The canonical SMILES for 1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene is CCCCCOc1cc2ccc(-c3ccc4c(c3F)-c3c-4cc(C)c(F)c3F)c(F)c2c(F)c1F.
What is the InChIKey of 1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene?
The InChIKey is LAZUDEKTROVUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6O/c1-3-4-5-10-35-19-12-14-6-7-16(24(30)20(14)27(33)26(19)32)17-9-8-15-18-11-13(2)23(29)28(34)22(18)21(15)25(17)31/h6-9,11-12H,3-5,10H2,1-2H3.
What are the key properties of 1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene?
1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene has a molecular weight of 486.46 g/mol, XLogP of 8.87, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene is sourced from PubChem (CID 134465081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).