2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane

C41H63F3 — CID 159544928

IUPAC2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane
SMILESCC(C)(C)Cc1cc(F)cc(F)c1.CC(C)(C)Cc1cccc(F)c1.CC(C)(C)Cc1ccccc1.CC(C)CC(C)(C)C
InChIInChI=1S/C11H14F2.C11H15F.C11H16.C8H18/c1-11(2,3)7-8-4-9(12)6-10(13)5-8;1-11(2,3)8-9-5-4-6-10(12)7-9;1-11(2,3)9-10-7-5-4-6-8-10;1-7(2)6-8(3,4)5/h4-6H,7H2,1-3H3;4-7H,8H2,1-3H3;4-8H,9H2,1-3H3;7H,6H2,1-5H3
InChIKeyMERHXINKPOJYJQ-UHFFFAOYSA-N
MW612.95 g/mol
LogP13.32
Rot. Bonds4

About 2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane

2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane (PubChem CID 159544928) has the molecular formula C41H63F3 and a molecular weight of 612.95 g/mol. Its IUPAC name is 2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane.

Molecular Properties

Compound Name2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane
PubChem CID159544928
Molecular FormulaC41H63F3
Molecular Weight612.95 g/mol
Exact Mass612.49
IUPAC Name2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane
SMILESCC(C)(C)Cc1cc(F)cc(F)c1.CC(C)(C)Cc1cccc(F)c1.CC(C)(C)Cc1ccccc1.CC(C)CC(C)(C)C
InChIInChI=1S/C11H14F2.C11H15F.C11H16.C8H18/c1-11(2,3)7-8-4-9(12)6-10(13)5-8;1-11(2,3)8-9-5-4-6-10(12)7-9;1-11(2,3)9-10-7-5-4-6-8-10;1-7(2)6-8(3,4)5/h4-6H,7H2,1-3H3;4-7H,8H2,1-3H3;4-8H,9H2,1-3H3;7H,6H2,1-5H3
InChIKeyMERHXINKPOJYJQ-UHFFFAOYSA-N
XLogP13.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.95
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane 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

azane;1-(2,2-dimethylpropyl)-3-fluorobenzene
CID 174720332
1-(3-fluorophenyl)-2-methyl-3-phenylpropan-2-amine
CID 115608470
1-(3-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 60798491
2,2-dimethylpropane;2,2-dimethylpropylbenzene;2,2,3-trimethylbutane
CID 159235518
4-[(3,5-difluorophenyl)methyl]-2,6-dimethylheptan-4-ol
CID 105402823
2,2-dimethylpropylbenzene;methanol
CID 157125736
3,3-difluoro-4-(3-fluorophenyl)butan-2-amine
CID 105455070
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
1-(3,5-difluorophenyl)-2-(3-fluorophenyl)propan-2-ol
CID 105402440
3-(3-fluorophenyl)-2-methyl-2-(2-methylpropylamino)propan-1-ol
CID 114834241
3-(3-fluorophenyl)-2-methyl-2-phenylpropanenitrile
CID 82140436
2-[(3-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 62718469

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane?
The IUPAC name of 2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane (CID 159544928) is 2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane.
What is the SMILES notation for 2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane?
The canonical SMILES for 2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane is CC(C)(C)Cc1cc(F)cc(F)c1.CC(C)(C)Cc1cccc(F)c1.CC(C)(C)Cc1ccccc1.CC(C)CC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane?
The InChIKey is MERHXINKPOJYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2.C11H15F.C11H16.C8H18/c1-11(2,3)7-8-4-9(12)6-10(13)5-8;1-11(2,3)8-9-5-4-6-10(12)7-9;1-11(2,3)9-10-7-5-4-6-8-10;1-7(2)6-8(3,4)5/h4-6H,7H2,1-3H3;4-7H,8H2,1-3H3;4-8H,9H2,1-3H3;7H,6H2,1-5H3.
What are the key properties of 2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane?
2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane has a molecular weight of 612.95 g/mol, XLogP of 13.32, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-difluorobenzene;1-(2,2-dimethylpropyl)-3-fluorobenzene;2,2,4-trimethylpentane is sourced from PubChem (CID 159544928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).