2-[1-(2-bromo-4-fluorophenoxy)-3-chloropropyl]thiophene

C13H11BrClFOS — CID 150171619

IUPAC2-[1-(2-bromo-4-fluorophenoxy)-3-chloropropyl]thiophene
SMILESFc1ccc(OC(CCCl)c2cccs2)c(Br)c1
InChIInChI=1S/C13H11BrClFOS/c14-10-8-9(16)3-4-11(10)17-12(5-6-15)13-2-1-7-18-13/h1-4,7-8,12H,5-6H2
InChIKeyFJNXGRQVUFSZBK-UHFFFAOYSA-N
MW349.65 g/mol
LogP5.40
Rot. Bonds5

About 2-[1-(2-bromo-4-fluorophenoxy)-3-chloropropyl]thiophene

2-[1-(2-bromo-4-fluorophenoxy)-3-chloropropyl]thiophene (PubChem CID 150171619) has the molecular formula C13H11BrClFOS and a molecular weight of 349.65 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-fluorophenoxy)-3-chloropropyl]thiophene.

Molecular Properties

Compound Name2-[1-(2-bromo-4-fluorophenoxy)-3-chloropropyl]thiophene
PubChem CID150171619
Molecular FormulaC13H11BrClFOS
Molecular Weight349.65 g/mol
Exact Mass347.94
IUPAC Name2-[1-(2-bromo-4-fluorophenoxy)-3-chloropropyl]thiophene
SMILESFc1ccc(OC(CCCl)c2cccs2)c(Br)c1
InChIInChI=1S/C13H11BrClFOS/c14-10-8-9(16)3-4-11(10)17-12(5-6-15)13-2-1-7-18-13/h1-4,7-8,12H,5-6H2
InChIKeyFJNXGRQVUFSZBK-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.65
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid
CID 138723899
3-(2-bromo-5-fluorophenoxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine;2-(trimethyl-λ4-sulfanyl)ethyl formate
CID 153332295
2-(4-bromo-2,5-dichlorophenoxy)-2-thiophen-2-ylethanamine
CID 107656089
2-(2-bromo-4-fluorophenoxy)-2-(3-bromophenyl)ethanamine
CID 55017955
2-(2-bromo-4-fluorophenyl)-1-thiophen-2-ylethanamine
CID 62608112
2-(2-bromo-4-fluorophenyl)-1-thiophen-2-ylethanol
CID 62607396
2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine
CID 102714299
3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 18926314
2-(4-bromo-2-propan-2-ylphenoxy)-2-thiophen-2-ylethanamine
CID 115401637
tert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate
CID 138724165
1-(2-chloro-4-fluorophenoxy)-1-thiophen-2-ylbutan-2-amine
CID 55020981
2-bromo-1-[2-bromo-4-(chloromethyl)phenoxy]-4-fluorobenzene
CID 114062604

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-fluorophenoxy)-3-chloropropyl]thiophene?
The IUPAC name of 2-[1-(2-bromo-4-fluorophenoxy)-3-chloropropyl]thiophene (CID 150171619) is 2-[1-(2-bromo-4-fluorophenoxy)-3-chloropropyl]thiophene.
What is the SMILES notation for 2-[1-(2-bromo-4-fluorophenoxy)-3-chloropropyl]thiophene?
The canonical SMILES for 2-[1-(2-bromo-4-fluorophenoxy)-3-chloropropyl]thiophene is Fc1ccc(OC(CCCl)c2cccs2)c(Br)c1.
What is the InChIKey of 2-[1-(2-bromo-4-fluorophenoxy)-3-chloropropyl]thiophene?
The InChIKey is FJNXGRQVUFSZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFOS/c14-10-8-9(16)3-4-11(10)17-12(5-6-15)13-2-1-7-18-13/h1-4,7-8,12H,5-6H2.
What are the key properties of 2-[1-(2-bromo-4-fluorophenoxy)-3-chloropropyl]thiophene?
2-[1-(2-bromo-4-fluorophenoxy)-3-chloropropyl]thiophene has a molecular weight of 349.65 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-fluorophenoxy)-3-chloropropyl]thiophene is sourced from PubChem (CID 150171619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).