1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane

C20H29F3 — CID 157271017

IUPAC1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane
SMILESC.C.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(F)cc1
InChIInChI=1S/C9H10F2.C9H11F.2CH4/c1-6(2)7-3-4-8(10)9(11)5-7;1-7(2)8-3-5-9(10)6-4-8;;/h3-6H,1-2H3;3-7H,1-2H3;2*1H4
InChIKeyAYNQKGFYVRYVFM-UHFFFAOYSA-N
MW326.45 g/mol
LogP7.31
Rot. Bonds2

About 1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane

1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane (PubChem CID 157271017) has the molecular formula C20H29F3 and a molecular weight of 326.45 g/mol. Its IUPAC name is 1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane.

Molecular Properties

Compound Name1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane
PubChem CID157271017
Molecular FormulaC20H29F3
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC Name1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane
SMILESC.C.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(F)cc1
InChIInChI=1S/C9H10F2.C9H11F.2CH4/c1-6(2)7-3-4-8(10)9(11)5-7;1-7(2)8-3-5-9(10)6-4-8;;/h3-6H,1-2H3;3-7H,1-2H3;2*1H4
InChIKeyAYNQKGFYVRYVFM-UHFFFAOYSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.45
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
CID 157456603
1,2-difluoro-4-propan-2-ylbenzene;propane
CID 143774679
1,2-difluoro-4-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
CID 169242567
1-fluoro-4-propan-2-ylbenzene;2-methylpropane
CID 177367696
deuterium monohydride;1-fluoro-4-propan-2-ylbenzene
CID 167565011
cumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene
CID 159517026
1,2-difluoro-4-[(4-propan-2-ylphenyl)methyl]benzene
CID 177076550
1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
CID 142619268
2-fluoro-N,N-dimethyl-5-propan-2-ylaniline
CID 134375648
N-[1-(3,4-difluorophenyl)ethyl]-1-(4-fluorophenyl)propan-2-amine
CID 63008182
bis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane
CID 158662647
2-amino-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)ethanol
CID 142693429

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane?
The IUPAC name of 1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane (CID 157271017) is 1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane.
What is the SMILES notation for 1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane?
The canonical SMILES for 1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane is C.C.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(F)cc1.
What is the InChIKey of 1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane?
The InChIKey is AYNQKGFYVRYVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2.C9H11F.2CH4/c1-6(2)7-3-4-8(10)9(11)5-7;1-7(2)8-3-5-9(10)6-4-8;;/h3-6H,1-2H3;3-7H,1-2H3;2*1H4.
What are the key properties of 1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane?
1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane has a molecular weight of 326.45 g/mol, XLogP of 7.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane is sourced from PubChem (CID 157271017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).