1-bromo-2,3,4-trifluorobenzene;1,2-difluoro-8-methylnaphthalene

C17H10BrF5 — CID 158000312

IUPAC1-bromo-2,3,4-trifluorobenzene;1,2-difluoro-8-methylnaphthalene
SMILESCc1cccc2ccc(F)c(F)c12.Fc1ccc(Br)c(F)c1F
InChIInChI=1S/C11H8F2.C6H2BrF3/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8;7-3-1-2-4(8)6(10)5(3)9/h2-6H,1H3;1-2H
InChIKeyFDQQVUSKXLBNPV-UHFFFAOYSA-N
MW389.16 g/mol
LogP6.29
Rot. Bonds

About 1-bromo-2,3,4-trifluorobenzene;1,2-difluoro-8-methylnaphthalene

1-bromo-2,3,4-trifluorobenzene;1,2-difluoro-8-methylnaphthalene (PubChem CID 158000312) has the molecular formula C17H10BrF5 and a molecular weight of 389.16 g/mol. Its IUPAC name is 1-bromo-2,3,4-trifluorobenzene;1,2-difluoro-8-methylnaphthalene.

Molecular Properties

Compound Name1-bromo-2,3,4-trifluorobenzene;1,2-difluoro-8-methylnaphthalene
PubChem CID158000312
Molecular FormulaC17H10BrF5
Molecular Weight389.16 g/mol
Exact Mass387.99
IUPAC Name1-bromo-2,3,4-trifluorobenzene;1,2-difluoro-8-methylnaphthalene
SMILESCc1cccc2ccc(F)c(F)c12.Fc1ccc(Br)c(F)c1F
InChIInChI=1S/C11H8F2.C6H2BrF3/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8;7-3-1-2-4(8)6(10)5(3)9/h2-6H,1H3;1-2H
InChIKeyFDQQVUSKXLBNPV-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.16
LogP ≤ 56.29
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'}

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Related Compounds

1,2-difluoro-8-methylnaphthalene
CID 138605111
1-bromo-8-methylnaphthalene
CID 4250949
4,21-dimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 177492723
4,5-dimethylphenanthrene;ethane
CID 143983787
8-bromo-1,2-difluoro-6-methylnaphthalene
CID 174273019
1,8-dimethylnaphthalene;ethane
CID 91447117
2,8-difluoro-1-methylnaphthalene
CID 138605112
1,2-difluoro-3-methylbenzene;vanadium
CID 170603843
1,8-dibromo-2-methylnaphthalene
CID 54423684
1-(2-bromophenyl)-2-fluoro-3-methylbenzene
CID 151989119
2-(7,8-difluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155630229
3,4-dimethylperylene
CID 20583839

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3,4-trifluorobenzene;1,2-difluoro-8-methylnaphthalene?
The IUPAC name of 1-bromo-2,3,4-trifluorobenzene;1,2-difluoro-8-methylnaphthalene (CID 158000312) is 1-bromo-2,3,4-trifluorobenzene;1,2-difluoro-8-methylnaphthalene.
What is the SMILES notation for 1-bromo-2,3,4-trifluorobenzene;1,2-difluoro-8-methylnaphthalene?
The canonical SMILES for 1-bromo-2,3,4-trifluorobenzene;1,2-difluoro-8-methylnaphthalene is Cc1cccc2ccc(F)c(F)c12.Fc1ccc(Br)c(F)c1F.
What is the InChIKey of 1-bromo-2,3,4-trifluorobenzene;1,2-difluoro-8-methylnaphthalene?
The InChIKey is FDQQVUSKXLBNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2.C6H2BrF3/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8;7-3-1-2-4(8)6(10)5(3)9/h2-6H,1H3;1-2H.
What are the key properties of 1-bromo-2,3,4-trifluorobenzene;1,2-difluoro-8-methylnaphthalene?
1-bromo-2,3,4-trifluorobenzene;1,2-difluoro-8-methylnaphthalene has a molecular weight of 389.16 g/mol, XLogP of 6.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3,4-trifluorobenzene;1,2-difluoro-8-methylnaphthalene is sourced from PubChem (CID 158000312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).