1-(3-bromopropyl)-3-ethyl-2-fluorobenzene

C11H14BrF — CID 166641849

IUPAC1-(3-bromopropyl)-3-ethyl-2-fluorobenzene
SMILESCCc1cccc(CCCBr)c1F
InChIInChI=1S/C11H14BrF/c1-2-9-5-3-6-10(11(9)13)7-4-8-12/h3,5-6H,2,4,7-8H2,1H3
InChIKeyREPIQZJKCUZABT-UHFFFAOYSA-N
MW245.13 g/mol
LogP3.72
Rot. Bonds4

About 1-(3-bromopropyl)-3-ethyl-2-fluorobenzene

1-(3-bromopropyl)-3-ethyl-2-fluorobenzene (PubChem CID 166641849) has the molecular formula C11H14BrF and a molecular weight of 245.13 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-ethyl-2-fluorobenzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-ethyl-2-fluorobenzene
PubChem CID166641849
Molecular FormulaC11H14BrF
Molecular Weight245.13 g/mol
Exact Mass244.03
IUPAC Name1-(3-bromopropyl)-3-ethyl-2-fluorobenzene
SMILESCCc1cccc(CCCBr)c1F
InChIInChI=1S/C11H14BrF/c1-2-9-5-3-6-10(11(9)13)7-4-8-12/h3,5-6H,2,4,7-8H2,1H3
InChIKeyREPIQZJKCUZABT-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromoethyl)-3-ethyl-2-fluorobenzene
CID 130140887
1-(3-bromopropyl)-2,3-difluorobenzene
CID 53433974
3-(3-bromopropyl)-2-fluorophenol
CID 131093499
1-(3-bromopropyl)-2-fluoro-3-methoxybenzene
CID 82812209
1-butyl-4-ethyl-2,3-difluorobenzene
CID 139904703
2-(3-bromopropyl)-1-chloro-3-ethylbenzene
CID 118841377
1-(3-bromopropyl)-3-fluoro-2-methoxybenzene
CID 118853515
2-(2-fluoro-3-pentylphenyl)acetic acid
CID 78325101
bromomethane;1-(3-bromopropyl)-2-iodobenzene
CID 123156710
1-(3-bromopropyl)-2,3-dimethylbenzene
CID 59407640
2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene
CID 118841491
1-ethyl-2,3-difluorobenzene;methanamine
CID 143205868

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-ethyl-2-fluorobenzene?
The IUPAC name of 1-(3-bromopropyl)-3-ethyl-2-fluorobenzene (CID 166641849) is 1-(3-bromopropyl)-3-ethyl-2-fluorobenzene.
What is the SMILES notation for 1-(3-bromopropyl)-3-ethyl-2-fluorobenzene?
The canonical SMILES for 1-(3-bromopropyl)-3-ethyl-2-fluorobenzene is CCc1cccc(CCCBr)c1F.
What is the InChIKey of 1-(3-bromopropyl)-3-ethyl-2-fluorobenzene?
The InChIKey is REPIQZJKCUZABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF/c1-2-9-5-3-6-10(11(9)13)7-4-8-12/h3,5-6H,2,4,7-8H2,1H3.
What are the key properties of 1-(3-bromopropyl)-3-ethyl-2-fluorobenzene?
1-(3-bromopropyl)-3-ethyl-2-fluorobenzene has a molecular weight of 245.13 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-ethyl-2-fluorobenzene is sourced from PubChem (CID 166641849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).