1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene

C16H14BrClF2 — CID 66042525

IUPAC1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene
SMILESFc1cccc(CC(CBr)Cc2cccc(Cl)c2)c1F
InChIInChI=1S/C16H14BrClF2/c17-10-12(7-11-3-1-5-14(18)9-11)8-13-4-2-6-15(19)16(13)20/h1-6,9,12H,7-8,10H2
InChIKeyZHCMCYWPKKHKHP-UHFFFAOYSA-N
MW359.64 g/mol
LogP5.41
Rot. Bonds5

About 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene

1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene (PubChem CID 66042525) has the molecular formula C16H14BrClF2 and a molecular weight of 359.64 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene
PubChem CID66042525
Molecular FormulaC16H14BrClF2
Molecular Weight359.64 g/mol
Exact Mass357.99
IUPAC Name1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene
SMILESFc1cccc(CC(CBr)Cc2cccc(Cl)c2)c1F
InChIInChI=1S/C16H14BrClF2/c17-10-12(7-11-3-1-5-14(18)9-11)8-13-4-2-6-15(19)16(13)20/h1-6,9,12H,7-8,10H2
InChIKeyZHCMCYWPKKHKHP-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.64
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66041720
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene
CID 103042082
2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene
CID 66043726
1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene
CID 115984617
2-[(2,3-difluorophenyl)methyl]-3-(3-fluorophenyl)propan-1-amine
CID 62530589
2-[(2-bromo-5-fluorophenyl)methyl]-3-(3-chlorophenyl)propan-1-amine
CID 63496159
2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene
CID 66042924
1-[3-bromo-2-(4-chlorophenyl)propyl]-2,3-difluorobenzene
CID 79435343
2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1,4-difluorobenzene
CID 66042131
1-(2-benzyl-3-chloropropyl)-2,3-difluorobenzene
CID 66036753
2-[(2-chloro-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propan-1-amine
CID 63496703

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene (CID 66042525) is 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene is Fc1cccc(CC(CBr)Cc2cccc(Cl)c2)c1F.
What is the InChIKey of 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene?
The InChIKey is ZHCMCYWPKKHKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClF2/c17-10-12(7-11-3-1-5-14(18)9-11)8-13-4-2-6-15(19)16(13)20/h1-6,9,12H,7-8,10H2.
What are the key properties of 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene?
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene has a molecular weight of 359.64 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene is sourced from PubChem (CID 66042525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).