3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene

C7H4BrCl2F — CID 131587310

IUPAC3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene
SMILESFc1ccc(CCl)c(Cl)c1Br
InChIInChI=1S/C7H4BrCl2F/c8-6-5(11)2-1-4(3-9)7(6)10/h1-2H,3H2
InChIKeyFJWXQOKDZNVLSM-UHFFFAOYSA-N
MW257.92 g/mol
LogP3.98
Rot. Bonds1

About 3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene

3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene (PubChem CID 131587310) has the molecular formula C7H4BrCl2F and a molecular weight of 257.92 g/mol. Its IUPAC name is 3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene.

Molecular Properties

Compound Name3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene
PubChem CID131587310
Molecular FormulaC7H4BrCl2F
Molecular Weight257.92 g/mol
Exact Mass255.89
IUPAC Name3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene
SMILESFc1ccc(CCl)c(Cl)c1Br
InChIInChI=1S/C7H4BrCl2F/c8-6-5(11)2-1-4(3-9)7(6)10/h1-2H,3H2
InChIKeyFJWXQOKDZNVLSM-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.92
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,3-dibromo-2-chloro-4-(chloromethyl)benzene
CID 171009765
2,3-dibromo-1-fluoro-4-(fluoromethyl)benzene
CID 118830363
4-bromo-1-(chloromethyl)-2-fluorobenzene;methane
CID 174575273
3-bromo-1-ethyl-2,4-difluorobenzene
CID 126670968
1,2-dibromo-5-(chloromethyl)-3,4-difluorobenzene
CID 130877169
2,3-dibromo-1-(chloromethyl)-4,5-difluorobenzene
CID 130766572
2-bromo-1,3-dichloro-4-fluorobenzene
CID 19779824
2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene
CID 131533803
2-bromo-1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3-fluorobenzene
CID 112613624
4-chloro-1-(chloromethyl)-2-(tribromomethyl)benzene
CID 18443836
3-(3-bromo-2,4-difluorophenyl)propanoic acid
CID 84807517
(3-chloro-4-fluoro-2-methylphenyl)methanamine
CID 84766568

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene?
The IUPAC name of 3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene (CID 131587310) is 3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene.
What is the SMILES notation for 3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene?
The canonical SMILES for 3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene is Fc1ccc(CCl)c(Cl)c1Br.
What is the InChIKey of 3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene?
The InChIKey is FJWXQOKDZNVLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrCl2F/c8-6-5(11)2-1-4(3-9)7(6)10/h1-2H,3H2.
What are the key properties of 3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene?
3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene has a molecular weight of 257.92 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene is sourced from PubChem (CID 131587310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).