2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

C9H2BrCl2F7 — CID 12040587

IUPAC2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
SMILESFC(F)(F)C(F)(c1cc(Cl)c(Br)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H2BrCl2F7/c10-6-4(11)1-3(2-5(6)12)7(13,8(14,15)16)9(17,18)19/h1-2H
InChIKeyHBRUVQJOQUCHMD-UHFFFAOYSA-N
MW393.91 g/mol
LogP6.05
Rot. Bonds1

About 2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene (PubChem CID 12040587) has the molecular formula C9H2BrCl2F7 and a molecular weight of 393.91 g/mol. Its IUPAC name is 2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene.

Molecular Properties

Compound Name2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
PubChem CID12040587
Molecular FormulaC9H2BrCl2F7
Molecular Weight393.91 g/mol
Exact Mass391.86
IUPAC Name2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
SMILESFC(F)(F)C(F)(c1cc(Cl)c(Br)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H2BrCl2F7/c10-6-4(11)1-3(2-5(6)12)7(13,8(14,15)16)9(17,18)19/h1-2H
InChIKeyHBRUVQJOQUCHMD-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.91
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Bromo-3,5-dichlorobenzotrifluoride
CID 1268256
1-Bromo-2-chloro-4-(trifluoromethyl)benzene
CID 14273266
1-Bromo-2-chloro-5-fluoro-4-methylbenzene
CID 2773272
2-Bromo-1-chloro-3-(trifluoromethyl)benzene
CID 17750574
1-Bromo-2-chloro-4-(propan-2-yl)benzene
CID 20739733
2-Bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene
CID 45358381
1-Bromo-2-chloro-4-(difluoromethyl)benzene
CID 56965490
1-Bromo-2-chloro-4-(1,1-difluoroethyl)benzene
CID 84708621
2-Bromo-1,3-dichloro-5-(propan-2-yl)benzene
CID 90153493
1-Bromo-2-chloro-5-fluoro-4-(trifluoromethyl)benzene
CID 56776818
2-Bromo-5-(bromomethyl)-1,3-dichlorobenzene
CID 85998722
1-Bromo-4-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-2-chloro-3-fluorobenzene
CID 22475189

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
The IUPAC name of 2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene (CID 12040587) is 2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene.
What is the SMILES notation for 2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
The canonical SMILES for 2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene is FC(F)(F)C(F)(c1cc(Cl)c(Br)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
The InChIKey is HBRUVQJOQUCHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2BrCl2F7/c10-6-4(11)1-3(2-5(6)12)7(13,8(14,15)16)9(17,18)19/h1-2H.
What are the key properties of 2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene has a molecular weight of 393.91 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-dichloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene is sourced from PubChem (CID 12040587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).