5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene

C12H12ClF3 — CID 79335054

IUPAC5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene
SMILESCC(C)C(=Cc1cc(F)c(F)c(F)c1)CCl
InChIInChI=1S/C12H12ClF3/c1-7(2)9(6-13)3-8-4-10(14)12(16)11(15)5-8/h3-5,7H,6H2,1-2H3
InChIKeyQPNOLZAWBYBSFW-UHFFFAOYSA-N
MW248.67 g/mol
LogP4.38
Rot. Bonds3

About 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene

5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene (PubChem CID 79335054) has the molecular formula C12H12ClF3 and a molecular weight of 248.67 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene
PubChem CID79335054
Molecular FormulaC12H12ClF3
Molecular Weight248.67 g/mol
Exact Mass248.06
IUPAC Name5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene
SMILESCC(C)C(=Cc1cc(F)c(F)c(F)c1)CCl
InChIInChI=1S/C12H12ClF3/c1-7(2)9(6-13)3-8-4-10(14)12(16)11(15)5-8/h3-5,7H,6H2,1-2H3
InChIKeyQPNOLZAWBYBSFW-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 54.38
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

N-[3-methyl-2-[(3,4,5-trifluorophenyl)methylidene]butyl]cyclopropanamine
CID 79339196
1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene
CID 79334711
1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-difluorobenzene
CID 79334024
2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene
CID 79335632
4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine
CID 79334138
1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene
CID 79334821
1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene
CID 79334247
(E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one
CID 103090935
4-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole
CID 103573579
(E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine
CID 103092004
(2Z)-4-methoxy-3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoic acid
CID 67624228
4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene
CID 81157319

Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene (CID 79335054) is 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene is CC(C)C(=Cc1cc(F)c(F)c(F)c1)CCl.
What is the InChIKey of 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene?
The InChIKey is QPNOLZAWBYBSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3/c1-7(2)9(6-13)3-8-4-10(14)12(16)11(15)5-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene?
5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene has a molecular weight of 248.67 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 79335054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).