2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene

C7H2BrClF4 — CID 171032702

IUPAC2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene
SMILESFc1c(C(F)(F)F)ccc(Cl)c1Br
InChIInChI=1S/C7H2BrClF4/c8-5-4(9)2-1-3(6(5)10)7(11,12)13/h1-2H
InChIKeyMVKQBRNXQPMBNN-UHFFFAOYSA-N
MW277.44 g/mol
LogP4.26
Rot. Bonds

About 2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene

2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene (PubChem CID 171032702) has the molecular formula C7H2BrClF4 and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene
PubChem CID171032702
Molecular FormulaC7H2BrClF4
Molecular Weight277.44 g/mol
Exact Mass275.90
IUPAC Name2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene
SMILESFc1c(C(F)(F)F)ccc(Cl)c1Br
InChIInChI=1S/C7H2BrClF4/c8-5-4(9)2-1-3(6(5)10)7(11,12)13/h1-2H
InChIKeyMVKQBRNXQPMBNN-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-chloro-2-fluoro-3-(trifluoromethyl)benzene
CID 45358382
2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile
CID 169337100
1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene
CID 58901637
1-[2-bromo-3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 171007497
(2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66513387
1-bromo-2-(chloromethyl)-3-fluoro-4-(trifluoromethyl)benzene
CID 130758378
2-bromo-1-chloro-3,4-bis[2-(trifluoromethyl)phenyl]benzene
CID 54558536
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171228849
3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171008057
3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 171007707
1,2,4-trichloro-3-fluoro-5-(trifluoromethyl)benzene
CID 23233529
(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171269606

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene (CID 171032702) is 2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene is Fc1c(C(F)(F)F)ccc(Cl)c1Br.
What is the InChIKey of 2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene?
The InChIKey is MVKQBRNXQPMBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrClF4/c8-5-4(9)2-1-3(6(5)10)7(11,12)13/h1-2H.
What are the key properties of 2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene?
2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene has a molecular weight of 277.44 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 171032702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).