1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene

C13H18F2 — CID 58063354

IUPAC1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene
SMILESCCC(c1cc(F)cc(F)c1)C(C)(C)C
InChIInChI=1S/C13H18F2/c1-5-12(13(2,3)4)9-6-10(14)8-11(15)7-9/h6-8,12H,5H2,1-4H3
InChIKeySTWMZTZNYDRBNA-UHFFFAOYSA-N
MW212.28 g/mol
LogP4.50
Rot. Bonds2

About 1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene

1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene (PubChem CID 58063354) has the molecular formula C13H18F2 and a molecular weight of 212.28 g/mol. Its IUPAC name is 1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene.

Molecular Properties

Compound Name1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene
PubChem CID58063354
Molecular FormulaC13H18F2
Molecular Weight212.28 g/mol
Exact Mass212.14
IUPAC Name1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene
SMILESCCC(c1cc(F)cc(F)c1)C(C)(C)C
InChIInChI=1S/C13H18F2/c1-5-12(13(2,3)4)9-6-10(14)8-11(15)7-9/h6-8,12H,5H2,1-4H3
InChIKeySTWMZTZNYDRBNA-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene 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

1,3-difluoro-5-(4-methylhexan-3-yl)benzene
CID 91575659
tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
N-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-methylpentan-3-amine
CID 134331308
1-(3,5-difluorophenyl)-3,4,4-trimethylpentan-1-amine
CID 115851616
1-(3,5-difluorophenyl)propylhydrazine
CID 53402270
(1R)-1-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 130039777
3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 143747816
1-bromo-3-butan-2-yl-5-fluorobenzene
CID 130384481
1-amino-1-(3,5-difluorophenyl)butan-2-ol
CID 130150345
tert-butyl (2R)-2-bromo-2-(3,5-difluorophenyl)acetate
CID 124634963
2-chloro-2-(3,5-difluorophenyl)-N,N-diethylacetamide
CID 106531991
tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate
CID 124634964

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene?
The IUPAC name of 1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene (CID 58063354) is 1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene.
What is the SMILES notation for 1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene?
The canonical SMILES for 1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene is CCC(c1cc(F)cc(F)c1)C(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene?
The InChIKey is STWMZTZNYDRBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2/c1-5-12(13(2,3)4)9-6-10(14)8-11(15)7-9/h6-8,12H,5H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene?
1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene has a molecular weight of 212.28 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene is sourced from PubChem (CID 58063354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).