[bromo(fluoro)methyl]benzene;1-butylcyclopenta-1,3-diene

C16H20BrF — CID 175291492

IUPAC[bromo(fluoro)methyl]benzene;1-butylcyclopenta-1,3-diene
SMILESCCCCC1=CC=CC1.FC(Br)c1ccccc1
InChIInChI=1S/C9H14.C7H6BrF/c1-2-3-6-9-7-4-5-8-9;8-7(9)6-4-2-1-3-5-6/h4-5,7H,2-3,6,8H2,1H3;1-5,7H
InChIKeyRPSARFDOZVYXGT-UHFFFAOYSA-N
MW311.24 g/mol
LogP6.11
Rot. Bonds4

About [bromo(fluoro)methyl]benzene;1-butylcyclopenta-1,3-diene

[bromo(fluoro)methyl]benzene;1-butylcyclopenta-1,3-diene (PubChem CID 175291492) has the molecular formula C16H20BrF and a molecular weight of 311.24 g/mol. Its IUPAC name is [bromo(fluoro)methyl]benzene;1-butylcyclopenta-1,3-diene.

Molecular Properties

Compound Name[bromo(fluoro)methyl]benzene;1-butylcyclopenta-1,3-diene
PubChem CID175291492
Molecular FormulaC16H20BrF
Molecular Weight311.24 g/mol
Exact Mass310.07
IUPAC Name[bromo(fluoro)methyl]benzene;1-butylcyclopenta-1,3-diene
SMILESCCCCC1=CC=CC1.FC(Br)c1ccccc1
InChIInChI=1S/C9H14.C7H6BrF/c1-2-3-6-9-7-4-5-8-9;8-7(9)6-4-2-1-3-5-6/h4-5,7H,2-3,6,8H2,1H3;1-5,7H
InChIKeyRPSARFDOZVYXGT-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.24
LogP ≤ 56.11
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-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene
CID 12744927
1-(4-iodobutyl)cyclopenta-1,3-diene
CID 158882988
3-cyclopenta-1,3-dien-1-ylpropyl(trimethyl)silane
CID 162074048
10-phenyltetradecan-5-ylbenzene
CID 22891787
2-bromo-1-phenyltridecan-1-amine
CID 175004470
1-butyl-3-(1-phenylethyl)benzene
CID 141315490
icosan-10-ylbenzene
CID 54351357
1-(2,3,3-trifluoropropyl)cyclopenta-1,3-diene
CID 175405139
hentriacontan-13-ylbenzene
CID 91306613
1-(cyclopenta-1,3-dien-1-ylmethyl)-2-methylbenzene
CID 123396097
chloro-(3-cyclopenta-1,3-dien-1-ylpropyl)-dimethylsilane
CID 154404543
1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 12067687

Frequently Asked Questions

What is the IUPAC name of [bromo(fluoro)methyl]benzene;1-butylcyclopenta-1,3-diene?
The IUPAC name of [bromo(fluoro)methyl]benzene;1-butylcyclopenta-1,3-diene (CID 175291492) is [bromo(fluoro)methyl]benzene;1-butylcyclopenta-1,3-diene.
What is the SMILES notation for [bromo(fluoro)methyl]benzene;1-butylcyclopenta-1,3-diene?
The canonical SMILES for [bromo(fluoro)methyl]benzene;1-butylcyclopenta-1,3-diene is CCCCC1=CC=CC1.FC(Br)c1ccccc1.
What is the InChIKey of [bromo(fluoro)methyl]benzene;1-butylcyclopenta-1,3-diene?
The InChIKey is RPSARFDOZVYXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14.C7H6BrF/c1-2-3-6-9-7-4-5-8-9;8-7(9)6-4-2-1-3-5-6/h4-5,7H,2-3,6,8H2,1H3;1-5,7H.
What are the key properties of [bromo(fluoro)methyl]benzene;1-butylcyclopenta-1,3-diene?
[bromo(fluoro)methyl]benzene;1-butylcyclopenta-1,3-diene has a molecular weight of 311.24 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo(fluoro)methyl]benzene;1-butylcyclopenta-1,3-diene is sourced from PubChem (CID 175291492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).