3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene

C14H14ClFS — CID 63432001

IUPAC3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Cl)c2ccc(C)c(F)c2)c(C)s1
InChIInChI=1S/C14H14ClFS/c1-8-4-5-11(7-13(8)16)14(15)12-6-9(2)17-10(12)3/h4-7,14H,1-3H3
InChIKeyVWNXNMRNMPIPLP-UHFFFAOYSA-N
MW268.78 g/mol
LogP5.14
Rot. Bonds2

About 3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene

3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene (PubChem CID 63432001) has the molecular formula C14H14ClFS and a molecular weight of 268.78 g/mol. Its IUPAC name is 3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene
PubChem CID63432001
Molecular FormulaC14H14ClFS
Molecular Weight268.78 g/mol
Exact Mass268.05
IUPAC Name3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Cl)c2ccc(C)c(F)c2)c(C)s1
InChIInChI=1S/C14H14ClFS/c1-8-4-5-11(7-13(8)16)14(15)12-6-9(2)17-10(12)3/h4-7,14H,1-3H3
InChIKeyVWNXNMRNMPIPLP-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.78
LogP ≤ 55.14
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

3-[chloro-(3-chloro-4-methylphenyl)methyl]-2,5-dimethylthiophene
CID 63432141
1-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63434008
3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835325
1-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62865699
(3,4-difluorophenyl)-(2,5-dimethylthiophen-3-yl)methanamine
CID 43119710
2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
CID 80534421
3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-2,5-dimethylthiophene
CID 102884472
3-[(5-bromothiophen-2-yl)-chloromethyl]-2,5-dimethylthiophene
CID 63432587
2-[chloro-(3,4-difluorophenyl)methyl]-4-fluoro-1-methylbenzene
CID 63431490
2-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylthiophene
CID 107992088
1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050182
7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene
CID 81154172

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene?
The IUPAC name of 3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene (CID 63432001) is 3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene.
What is the SMILES notation for 3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene?
The canonical SMILES for 3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene is Cc1cc(C(Cl)c2ccc(C)c(F)c2)c(C)s1.
What is the InChIKey of 3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene?
The InChIKey is VWNXNMRNMPIPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFS/c1-8-4-5-11(7-13(8)16)14(15)12-6-9(2)17-10(12)3/h4-7,14H,1-3H3.
What are the key properties of 3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene?
3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene has a molecular weight of 268.78 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene is sourced from PubChem (CID 63432001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).