1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene

C36H51F3 — CID 157344584

IUPAC1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene
SMILESCC(C)c1cc(F)c(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C12H16F2.C12H17F.C12H18/c1-7(2)9-5-10(13)12(8(3)4)11(14)6-9;1-8(2)10-5-6-11(9(3)4)12(13)7-10;1-9(2)11-5-7-12(8-6-11)10(3)4/h5-8H,1-4H3;5-9H,1-4H3;5-10H,1-4H3
InChIKeyBGUMOWWRMNEMFC-UHFFFAOYSA-N
MW540.80 g/mol
LogP12.22
Rot. Bonds6

About 1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene

1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene (PubChem CID 157344584) has the molecular formula C36H51F3 and a molecular weight of 540.80 g/mol. Its IUPAC name is 1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene.

Molecular Properties

Compound Name1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene
PubChem CID157344584
Molecular FormulaC36H51F3
Molecular Weight540.80 g/mol
Exact Mass540.39
IUPAC Name1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene
SMILESCC(C)c1cc(F)c(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C12H16F2.C12H17F.C12H18/c1-7(2)9-5-10(13)12(8(3)4)11(14)6-9;1-8(2)10-5-6-11(9(3)4)12(13)7-10;1-9(2)11-5-7-12(8-6-11)10(3)4/h5-8H,1-4H3;5-9H,1-4H3;5-10H,1-4H3
InChIKeyBGUMOWWRMNEMFC-UHFFFAOYSA-N
XLogP12.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.80
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene 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

2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene)
CID 163434511
4-(difluoromethyl)-2-fluoro-1-propan-2-ylbenzene
CID 139295380
(1S)-1-(3-fluoro-4-propan-2-ylphenyl)ethanol
CID 171600588
1-(2-fluoro-4-propan-2-ylphenyl)ethanamine
CID 131378718
2,5-di(propan-2-yl)pyridine;2-fluoro-1,4-di(propan-2-yl)benzene
CID 167631369
1,2-difluoro-4-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
CID 169242567
cumene;2,4-difluoro-1-propan-2-ylbenzene
CID 156717467
3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
CID 166089118
1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
CID 142619268
2-fluoro-4-(3-fluoro-4-propan-2-ylphenyl)-1-propan-2-ylbenzene
CID 58823318
2,4-di(propan-2-yl)-1-(4-propan-2-ylphenyl)benzene
CID 22103899
1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
CID 157456603

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene?
The IUPAC name of 1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene (CID 157344584) is 1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene.
What is the SMILES notation for 1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene?
The canonical SMILES for 1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene is CC(C)c1cc(F)c(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)cc1.
What is the InChIKey of 1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene?
The InChIKey is BGUMOWWRMNEMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2.C12H17F.C12H18/c1-7(2)9-5-10(13)12(8(3)4)11(14)6-9;1-8(2)10-5-6-11(9(3)4)12(13)7-10;1-9(2)11-5-7-12(8-6-11)10(3)4/h5-8H,1-4H3;5-9H,1-4H3;5-10H,1-4H3.
What are the key properties of 1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene?
1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene has a molecular weight of 540.80 g/mol, XLogP of 12.22, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene is sourced from PubChem (CID 157344584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).