1-(3-bromopropoxy)-2,4,5-trifluorobenzene

C9H8BrF3O — CID 10890898

IUPAC1-(3-bromopropoxy)-2,4,5-trifluorobenzene
SMILESFc1cc(F)c(OCCCBr)cc1F
InChIInChI=1S/C9H8BrF3O/c10-2-1-3-14-9-5-7(12)6(11)4-8(9)13/h4-5H,1-3H2
InChIKeyPPQKEUZHFSZNCD-UHFFFAOYSA-N
MW269.06 g/mol
LogP3.27
Rot. Bonds4

About 1-(3-bromopropoxy)-2,4,5-trifluorobenzene

1-(3-bromopropoxy)-2,4,5-trifluorobenzene (PubChem CID 10890898) has the molecular formula C9H8BrF3O and a molecular weight of 269.06 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-2,4,5-trifluorobenzene.

Molecular Properties

Compound Name1-(3-bromopropoxy)-2,4,5-trifluorobenzene
PubChem CID10890898
Molecular FormulaC9H8BrF3O
Molecular Weight269.06 g/mol
Exact Mass267.97
IUPAC Name1-(3-bromopropoxy)-2,4,5-trifluorobenzene
SMILESFc1cc(F)c(OCCCBr)cc1F
InChIInChI=1S/C9H8BrF3O/c10-2-1-3-14-9-5-7(12)6(11)4-8(9)13/h4-5H,1-3H2
InChIKeyPPQKEUZHFSZNCD-UHFFFAOYSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(3-bromopropoxy)-2,5-diiodobenzene
CID 66664651
1-(3-bromopropoxy)-2-fluoro-4-phenoxybenzene
CID 11438746
1,2,4-trifluoro-5-prop-2-enoxybenzene
CID 130724512
1-(2-bromoethoxy)-2,3,4,5-tetrafluorobenzene
CID 54074008
1-bromo-2,4-difluoro-5-propoxybenzene
CID 125115840
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
1-(3-bromopropoxy)-2,4,5-trimethylbenzene
CID 82089154
4-(4-bromo-2,5-difluorophenoxy)butanenitrile
CID 91655399
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
4-(4-amino-2,5-difluorophenoxy)butan-1-ol
CID 63599718
1-(4-bromobutoxy)-4-fluoro-2-iodobenzene
CID 156504900
5-(4-amino-2,5-difluorophenoxy)pentan-1-ol
CID 63597424

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropoxy)-2,4,5-trifluorobenzene?
The IUPAC name of 1-(3-bromopropoxy)-2,4,5-trifluorobenzene (CID 10890898) is 1-(3-bromopropoxy)-2,4,5-trifluorobenzene.
What is the SMILES notation for 1-(3-bromopropoxy)-2,4,5-trifluorobenzene?
The canonical SMILES for 1-(3-bromopropoxy)-2,4,5-trifluorobenzene is Fc1cc(F)c(OCCCBr)cc1F.
What is the InChIKey of 1-(3-bromopropoxy)-2,4,5-trifluorobenzene?
The InChIKey is PPQKEUZHFSZNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O/c10-2-1-3-14-9-5-7(12)6(11)4-8(9)13/h4-5H,1-3H2.
What are the key properties of 1-(3-bromopropoxy)-2,4,5-trifluorobenzene?
1-(3-bromopropoxy)-2,4,5-trifluorobenzene has a molecular weight of 269.06 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropoxy)-2,4,5-trifluorobenzene is sourced from PubChem (CID 10890898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).