1,4-dideuterio-2,3,5-trifluoro-6-propan-2-ylbenzene

C9H9F3 — CID 170676987

IUPAC1,4-dideuterio-2,3,5-trifluoro-6-propan-2-ylbenzene
SMILES[2H]c1c(F)c(F)c([2H])c(C(C)C)c1F
InChIInChI=1S/C9H9F3/c1-5(2)6-3-8(11)9(12)4-7(6)10/h3-5H,1-2H3/i3D,4D
InChIKeyZSENERLFZXSGHI-NMQOAUCRSA-N
MW176.18 g/mol
LogP3.23
Rot. Bonds1

About 1,4-dideuterio-2,3,5-trifluoro-6-propan-2-ylbenzene

1,4-dideuterio-2,3,5-trifluoro-6-propan-2-ylbenzene (PubChem CID 170676987) has the molecular formula C9H9F3 and a molecular weight of 176.18 g/mol. Its IUPAC name is 1,4-dideuterio-2,3,5-trifluoro-6-propan-2-ylbenzene.

Molecular Properties

Compound Name1,4-dideuterio-2,3,5-trifluoro-6-propan-2-ylbenzene
PubChem CID170676987
Molecular FormulaC9H9F3
Molecular Weight176.18 g/mol
Exact Mass176.08
IUPAC Name1,4-dideuterio-2,3,5-trifluoro-6-propan-2-ylbenzene
SMILES[2H]c1c(F)c(F)c([2H])c(C(C)C)c1F
InChIInChI=1S/C9H9F3/c1-5(2)6-3-8(11)9(12)4-7(6)10/h3-5H,1-2H3/i3D,4D
InChIKeyZSENERLFZXSGHI-NMQOAUCRSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(3-fluoro-4-propan-2-ylphenyl)-1-propan-2-ylbenzene
CID 58823318
1-fluoro-2,5-dimethyl-3-propan-2-ylbenzene
CID 58029447
1-(2,4-difluoro-5-propan-2-ylphenyl)ethanamine
CID 117288733
1-bromo-2,5-difluoro-4-propan-2-ylbenzene
CID 58333577
4-fluoro-3-propan-2-ylaniline
CID 45090554
2,3,6-trifluoro-5-propan-2-ylphenol
CID 58359018
4-bromo-2-fluoro-1-propan-2-ylbenzene
CID 21051092
3-fluoro-5-propan-2-yl-1H-pyridin-4-one
CID 134168269
4-(difluoromethyl)-2-fluoro-1-propan-2-ylbenzene
CID 139295380
1,2,3-trifluoro-5-(3-fluoro-4-propan-2-ylphenoxy)benzene
CID 177076510
1-chloro-5-fluoro-4-methyl-2-propan-2-ylbenzene
CID 59135078
2,5-difluoro-3-propan-2-ylbicyclo[4.2.0]octa-1,3,5-triene
CID 170005770

Frequently Asked Questions

What is the IUPAC name of 1,4-dideuterio-2,3,5-trifluoro-6-propan-2-ylbenzene?
The IUPAC name of 1,4-dideuterio-2,3,5-trifluoro-6-propan-2-ylbenzene (CID 170676987) is 1,4-dideuterio-2,3,5-trifluoro-6-propan-2-ylbenzene.
What is the SMILES notation for 1,4-dideuterio-2,3,5-trifluoro-6-propan-2-ylbenzene?
The canonical SMILES for 1,4-dideuterio-2,3,5-trifluoro-6-propan-2-ylbenzene is [2H]c1c(F)c(F)c([2H])c(C(C)C)c1F.
What is the InChIKey of 1,4-dideuterio-2,3,5-trifluoro-6-propan-2-ylbenzene?
The InChIKey is ZSENERLFZXSGHI-NMQOAUCRSA-N. The full InChI is InChI=1S/C9H9F3/c1-5(2)6-3-8(11)9(12)4-7(6)10/h3-5H,1-2H3/i3D,4D.
What are the key properties of 1,4-dideuterio-2,3,5-trifluoro-6-propan-2-ylbenzene?
1,4-dideuterio-2,3,5-trifluoro-6-propan-2-ylbenzene has a molecular weight of 176.18 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dideuterio-2,3,5-trifluoro-6-propan-2-ylbenzene is sourced from PubChem (CID 170676987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).