2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene

C15H15Cl2FS — CID 79452893

IUPAC2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene
SMILESFc1cccc(C(CCl)(CCl)CCc2cccs2)c1
InChIInChI=1S/C15H15Cl2FS/c16-10-15(11-17,7-6-14-5-2-8-19-14)12-3-1-4-13(18)9-12/h1-5,8-9H,6-7,10-11H2
InChIKeyVGGTXEBVDUTPKI-UHFFFAOYSA-N
MW317.26 g/mol
LogP5.24
Rot. Bonds6

About 2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene

2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene (PubChem CID 79452893) has the molecular formula C15H15Cl2FS and a molecular weight of 317.26 g/mol. Its IUPAC name is 2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene.

Molecular Properties

Compound Name2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene
PubChem CID79452893
Molecular FormulaC15H15Cl2FS
Molecular Weight317.26 g/mol
Exact Mass316.03
IUPAC Name2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene
SMILESFc1cccc(C(CCl)(CCl)CCc2cccs2)c1
InChIInChI=1S/C15H15Cl2FS/c16-10-15(11-17,7-6-14-5-2-8-19-14)12-3-1-4-13(18)9-12/h1-5,8-9H,6-7,10-11H2
InChIKeyVGGTXEBVDUTPKI-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.26
LogP ≤ 55.24
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

2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene
CID 79453243
2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene
CID 79446968
2-[3-chloro-2-(chloromethyl)-2-phenylpropyl]thiophene
CID 79447054
1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene
CID 79453237
2-[3-chloro-2-(3-fluorophenyl)propyl]thiophene
CID 79431470
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene
CID 79453063
1,2-dichloro-4-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]benzene
CID 79444036
2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376123
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-3-methylbenzene
CID 79453748
2-[3-(chloromethyl)-3-methylhexyl]thiophene
CID 66034465
2-(3-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanamide
CID 54889525
2-[4-bromo-3-(3-fluorophenyl)butyl]thiophene
CID 79432221

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene?
The IUPAC name of 2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene (CID 79452893) is 2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene.
What is the SMILES notation for 2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene?
The canonical SMILES for 2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene is Fc1cccc(C(CCl)(CCl)CCc2cccs2)c1.
What is the InChIKey of 2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene?
The InChIKey is VGGTXEBVDUTPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2FS/c16-10-15(11-17,7-6-14-5-2-8-19-14)12-3-1-4-13(18)9-12/h1-5,8-9H,6-7,10-11H2.
What are the key properties of 2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene?
2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene has a molecular weight of 317.26 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene is sourced from PubChem (CID 79452893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).