2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene

C7H3ClF4 — CID 87290115

IUPAC2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene
SMILES[2H]C(Cl)c1c(F)cc(F)c(F)c1F
InChIInChI=1S/C7H3ClF4/c8-2-3-4(9)1-5(10)7(12)6(3)11/h1H,2H2/i2D
InChIKeyMJAWZQXEHKHHOK-VMNATFBRSA-N
MW199.55 g/mol
LogP2.98
Rot. Bonds1

About 2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene

2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene (PubChem CID 87290115) has the molecular formula C7H3ClF4 and a molecular weight of 199.55 g/mol. Its IUPAC name is 2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene.

Molecular Properties

Compound Name2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene
PubChem CID87290115
Molecular FormulaC7H3ClF4
Molecular Weight199.55 g/mol
Exact Mass198.99
IUPAC Name2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene
SMILES[2H]C(Cl)c1c(F)cc(F)c(F)c1F
InChIInChI=1S/C7H3ClF4/c8-2-3-4(9)1-5(10)7(12)6(3)11/h1H,2H2/i2D
InChIKeyMJAWZQXEHKHHOK-VMNATFBRSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.55
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3,5-tetrafluoro-4-propylbenzene
CID 88575988
1,2,3,4,5-pentafluoro-6-[(2,3,5,6-tetrafluorophenyl)methyl]benzene
CID 158676159
CID 172801487
CID 172801487
magnesium;1,2,3,4,5-pentafluorobenzene;dibromide
CID 157145782
1,2,3,4,5-pentafluoro-6-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene
CID 175411259
ethane;fluoromethane;1,2,3,4,5-pentafluorobenzene
CID 165395755
dimethyl-bis(2,3,5,6-tetrafluorophenyl)silane
CID 3307411
1-ethyl-2,3,4,5,6-pentafluorobenzene;1,2,4,5-tetrafluoro-3-methylbenzene
CID 144965561
1,2,4,5-tetrafluoro-3-propylbenzene
CID 12944004
2-(2,3,5,6-tetrafluorophenyl)ethanol
CID 55267363
boric acid;1,2,3,4,5-pentafluorobenzene;silver
CID 159886582
1,2,4,5-tetrafluoro-3-prop-2-enylbenzene
CID 12944006

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene?
The IUPAC name of 2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene (CID 87290115) is 2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene.
What is the SMILES notation for 2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene?
The canonical SMILES for 2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene is [2H]C(Cl)c1c(F)cc(F)c(F)c1F.
What is the InChIKey of 2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene?
The InChIKey is MJAWZQXEHKHHOK-VMNATFBRSA-N. The full InChI is InChI=1S/C7H3ClF4/c8-2-3-4(9)1-5(10)7(12)6(3)11/h1H,2H2/i2D.
What are the key properties of 2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene?
2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene has a molecular weight of 199.55 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(deuterio)methyl]-1,3,4,5-tetrafluorobenzene is sourced from PubChem (CID 87290115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).