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

C14H12BrCl2FS — CID 79453821

IUPAC4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene
SMILESFc1ccc(C(CCl)(CCl)Cc2cc(Br)cs2)cc1
InChIInChI=1S/C14H12BrCl2FS/c15-11-5-13(19-7-11)6-14(8-16,9-17)10-1-3-12(18)4-2-10/h1-5,7H,6,8-9H2
InChIKeyPOWNZVLDYHIRPN-UHFFFAOYSA-N
MW382.13 g/mol
LogP5.61
Rot. Bonds5

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

4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene (PubChem CID 79453821) has the molecular formula C14H12BrCl2FS and a molecular weight of 382.13 g/mol. Its IUPAC name is 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene.

Molecular Properties

Compound Name4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene
PubChem CID79453821
Molecular FormulaC14H12BrCl2FS
Molecular Weight382.13 g/mol
Exact Mass379.92
IUPAC Name4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene
SMILESFc1ccc(C(CCl)(CCl)Cc2cc(Br)cs2)cc1
InChIInChI=1S/C14H12BrCl2FS/c15-11-5-13(19-7-11)6-14(8-16,9-17)10-1-3-12(18)4-2-10/h1-5,7H,6,8-9H2
InChIKeyPOWNZVLDYHIRPN-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.13
LogP ≤ 55.61
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

4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene
CID 79443766
1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453905
2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene
CID 79446810
1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453395
4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-fluorobenzene
CID 79446799
4-bromo-2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]thiophene
CID 79455363
1-(4-bromothiophen-2-yl)-2-(5-fluoro-2-pyridinyl)propan-2-ol
CID 83125408
4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole
CID 79453419
1-(4-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)propan-2-amine
CID 62621109
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene
CID 79444930
1-(4-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)propan-2-ol
CID 65146285
2-bromo-5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]thiophene
CID 79447333

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene?
The IUPAC name of 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene (CID 79453821) is 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene.
What is the SMILES notation for 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene?
The canonical SMILES for 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene is Fc1ccc(C(CCl)(CCl)Cc2cc(Br)cs2)cc1.
What is the InChIKey of 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene?
The InChIKey is POWNZVLDYHIRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2FS/c15-11-5-13(19-7-11)6-14(8-16,9-17)10-1-3-12(18)4-2-10/h1-5,7H,6,8-9H2.
What are the key properties of 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene?
4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene has a molecular weight of 382.13 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]thiophene is sourced from PubChem (CID 79453821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).