cumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene

C27H32F4 — CID 159517026

IUPACcumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene
SMILESCC(C)c1cc(F)c(F)c(F)c1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1
InChIInChI=1S/C9H9F3.C9H11F.C9H12/c1-5(2)6-3-7(10)9(12)8(11)4-6;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9/h3-5H,1-2H3;3-7H,1-2H3;3-8H,1-2H3
InChIKeyMBIGGRNOIRKCOA-UHFFFAOYSA-N
MW432.55 g/mol
LogP8.99
Rot. Bonds3

About cumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene

cumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene (PubChem CID 159517026) has the molecular formula C27H32F4 and a molecular weight of 432.55 g/mol. Its IUPAC name is cumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene.

Molecular Properties

Compound Namecumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene
PubChem CID159517026
Molecular FormulaC27H32F4
Molecular Weight432.55 g/mol
Exact Mass432.24
IUPAC Namecumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene
SMILESCC(C)c1cc(F)c(F)c(F)c1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1
InChIInChI=1S/C9H9F3.C9H11F.C9H12/c1-5(2)6-3-7(10)9(12)8(11)4-6;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9/h3-5H,1-2H3;3-7H,1-2H3;3-8H,1-2H3
InChIKeyMBIGGRNOIRKCOA-UHFFFAOYSA-N
XLogP8.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 58.99
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

1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
CID 157456603
1-fluoro-4-propan-2-ylbenzene;2-methylpropane
CID 177367696
1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane
CID 157271017
cumene;2,4-difluoro-1-propan-2-ylbenzene
CID 156717467
1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
CID 142619268
(4-propan-2-ylphenyl)-(3,4,5-trifluorophenyl)methanamine
CID 62801900
deuterium monohydride;1-fluoro-4-propan-2-ylbenzene
CID 167565011
benzene;cumene
CID 157215889
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
CID 174377533
CID 174377533
ethene;1-fluoro-4-(1-phenylethyl)benzene
CID 144850475

Frequently Asked Questions

What is the IUPAC name of cumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene?
The IUPAC name of cumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene (CID 159517026) is cumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene.
What is the SMILES notation for cumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene?
The canonical SMILES for cumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene is CC(C)c1cc(F)c(F)c(F)c1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1.
What is the InChIKey of cumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene?
The InChIKey is MBIGGRNOIRKCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3.C9H11F.C9H12/c1-5(2)6-3-7(10)9(12)8(11)4-6;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9/h3-5H,1-2H3;3-7H,1-2H3;3-8H,1-2H3.
What are the key properties of cumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene?
cumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene has a molecular weight of 432.55 g/mol, XLogP of 8.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene is sourced from PubChem (CID 159517026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).