3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene

C12H10BrFS — CID 79746992

IUPAC3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene
SMILESCc1cc(C(Br)c2ccsc2)ccc1F
InChIInChI=1S/C12H10BrFS/c1-8-6-9(2-3-11(8)14)12(13)10-4-5-15-7-10/h2-7,12H,1H3
InChIKeyVVTSEEONOBLKBK-UHFFFAOYSA-N
MW285.18 g/mol
LogP4.68
Rot. Bonds2

About 3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene

3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene (PubChem CID 79746992) has the molecular formula C12H10BrFS and a molecular weight of 285.18 g/mol. Its IUPAC name is 3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene.

Molecular Properties

Compound Name3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene
PubChem CID79746992
Molecular FormulaC12H10BrFS
Molecular Weight285.18 g/mol
Exact Mass283.97
IUPAC Name3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene
SMILESCc1cc(C(Br)c2ccsc2)ccc1F
InChIInChI=1S/C12H10BrFS/c1-8-6-9(2-3-11(8)14)12(13)10-4-5-15-7-10/h2-7,12H,1H3
InChIKeyVVTSEEONOBLKBK-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]ethanamine
CID 62791707
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747074
3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]thiophene
CID 63442261
4-[bromo-(3-bromophenyl)methyl]-1-fluoro-2-methylbenzene
CID 79746903
4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene
CID 124512118
1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
CID 171175913
2-bromo-4-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chlorobenzene
CID 114024957
(3-fluoro-4-methylphenyl)-thiophen-3-ylmethanol
CID 65099500
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene
CID 63441611
4-bromo-1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2-methylbenzene
CID 79747238
(4-fluoro-3,5-dimethylphenyl)-thiophen-3-ylmethanol
CID 65296943
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene
CID 114028122

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene?
The IUPAC name of 3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene (CID 79746992) is 3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene.
What is the SMILES notation for 3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene?
The canonical SMILES for 3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene is Cc1cc(C(Br)c2ccsc2)ccc1F.
What is the InChIKey of 3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene?
The InChIKey is VVTSEEONOBLKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFS/c1-8-6-9(2-3-11(8)14)12(13)10-4-5-15-7-10/h2-7,12H,1H3.
What are the key properties of 3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene?
3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene has a molecular weight of 285.18 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene is sourced from PubChem (CID 79746992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).