2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene

C13H12ClFS — CID 63431184

IUPAC2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene
SMILESCCc1ccc(C(Cl)c2ccc(F)cc2)s1
InChIInChI=1S/C13H12ClFS/c1-2-11-7-8-12(16-11)13(14)9-3-5-10(15)6-4-9/h3-8,13H,2H2,1H3
InChIKeyYIQQDBBGFPRAJQ-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.78
Rot. Bonds3

About 2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene

2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene (PubChem CID 63431184) has the molecular formula C13H12ClFS and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene
PubChem CID63431184
Molecular FormulaC13H12ClFS
Molecular Weight254.76 g/mol
Exact Mass254.03
IUPAC Name2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene
SMILESCCc1ccc(C(Cl)c2ccc(F)cc2)s1
InChIInChI=1S/C13H12ClFS/c1-2-11-7-8-12(16-11)13(14)9-3-5-10(15)6-4-9/h3-8,13H,2H2,1H3
InChIKeyYIQQDBBGFPRAJQ-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.78
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

[(5-ethylthiophen-2-yl)-(4-fluorophenyl)methyl]hydrazine
CID 105284022
2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene
CID 63430949
2-[chloro-(5-chloro-2-fluorophenyl)methyl]-5-ethylthiophene
CID 63430815
2-bromo-5-[chloro-(5-ethylthiophen-2-yl)methyl]thiophene
CID 63431036
2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene
CID 63431228
2-[chloro-(3-chloro-5-methylphenyl)methyl]-5-ethylthiophene
CID 81324476
2-(1-chloro-2,2,2-trifluoroethyl)-5-ethylthiophene
CID 61082727
2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene
CID 106880074
2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran
CID 61082558
2-(1-chloro-2,2-dimethylpropyl)-5-ethylthiophene
CID 63430858
2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104121
2-[1-chloro-2-(2-methylphenyl)ethyl]-5-ethylthiophene
CID 63430769

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene?
The IUPAC name of 2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene (CID 63431184) is 2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene.
What is the SMILES notation for 2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene?
The canonical SMILES for 2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene is CCc1ccc(C(Cl)c2ccc(F)cc2)s1.
What is the InChIKey of 2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene?
The InChIKey is YIQQDBBGFPRAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFS/c1-2-11-7-8-12(16-11)13(14)9-3-5-10(15)6-4-9/h3-8,13H,2H2,1H3.
What are the key properties of 2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene?
2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene has a molecular weight of 254.76 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene is sourced from PubChem (CID 63431184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).