1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene

C16H13Br2ClF2 — CID 106273782

IUPAC1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene
SMILESFc1ccc(Br)c(F)c1CC(CCl)Cc1cccc(Br)c1
InChIInChI=1S/C16H13Br2ClF2/c17-12-3-1-2-10(7-12)6-11(9-19)8-13-15(20)5-4-14(18)16(13)21/h1-5,7,11H,6,8-9H2
InChIKeyUISGMEPIENUHBF-UHFFFAOYSA-N
MW438.54 g/mol
LogP6.13
Rot. Bonds5

About 1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene

1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene (PubChem CID 106273782) has the molecular formula C16H13Br2ClF2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene
PubChem CID106273782
Molecular FormulaC16H13Br2ClF2
Molecular Weight438.54 g/mol
Exact Mass435.90
IUPAC Name1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene
SMILESFc1ccc(Br)c(F)c1CC(CCl)Cc1cccc(Br)c1
InChIInChI=1S/C16H13Br2ClF2/c17-12-3-1-2-10(7-12)6-11(9-19)8-13-15(20)5-4-14(18)16(13)21/h1-5,7,11H,6,8-9H2
InChIKeyUISGMEPIENUHBF-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene
CID 103042042
2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene
CID 66047927
1-(3-bromo-2,6-difluorophenyl)-2-(3-bromophenyl)ethanol
CID 106941936
1-(3-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)propan-2-ol
CID 106266378
1-bromo-3-[3-chloro-2-(3-fluorophenyl)propyl]-2,4-difluorobenzene
CID 106273849
2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene
CID 66050769
1-bromo-3-[3-chloro-2-(3-chlorophenyl)propyl]-2,4-difluorobenzene
CID 106273850
1-bromo-3-(3-chloro-2-phenylpropyl)-2,4-difluorobenzene
CID 106273769
1-bromo-3-[2-(4-bromophenyl)-3-chloropropyl]-2,4-difluorobenzene
CID 106273846
2-[(3-bromophenyl)methyl]-3-(5-chloro-2-fluorophenyl)propan-1-amine
CID 103049610
1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene
CID 66048802
1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol
CID 106265334

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene?
The IUPAC name of 1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene (CID 106273782) is 1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene?
The canonical SMILES for 1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene is Fc1ccc(Br)c(F)c1CC(CCl)Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene?
The InChIKey is UISGMEPIENUHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClF2/c17-12-3-1-2-10(7-12)6-11(9-19)8-13-15(20)5-4-14(18)16(13)21/h1-5,7,11H,6,8-9H2.
What are the key properties of 1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene?
1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene has a molecular weight of 438.54 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene is sourced from PubChem (CID 106273782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).