1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene

C18H20F4 — CID 160709728

IUPAC1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
SMILESCC(C)c1c(F)cccc1F.CC(C)c1cc(F)ccc1F
InChIInChI=1S/2C9H10F2/c1-6(2)8-5-7(10)3-4-9(8)11;1-6(2)9-7(10)4-3-5-8(9)11/h2*3-6H,1-2H3
InChIKeyRRRUANREITWAQP-UHFFFAOYSA-N
MW312.35 g/mol
LogP6.18
Rot. Bonds2

About 1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene

1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene (PubChem CID 160709728) has the molecular formula C18H20F4 and a molecular weight of 312.35 g/mol. Its IUPAC name is 1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
PubChem CID160709728
Molecular FormulaC18H20F4
Molecular Weight312.35 g/mol
Exact Mass312.15
IUPAC Name1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
SMILESCC(C)c1c(F)cccc1F.CC(C)c1cc(F)ccc1F
InChIInChI=1S/2C9H10F2/c1-6(2)8-5-7(10)3-4-9(8)11;1-6(2)9-7(10)4-3-5-8(9)11/h2*3-6H,1-2H3
InChIKeyRRRUANREITWAQP-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.35
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(2,5-difluorophenyl)-1-(2,6-difluorophenyl)-N-methylmethanamine
CID 43482919
1,2-difluoro-4-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
CID 169242567
2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
CID 142425604
2-(1-chloroethyl)-1,4-difluorobenzene
CID 43114942
1-(2-chloro-6-fluorophenyl)-1-(2,5-difluorophenyl)-N-methylmethanamine
CID 43482973
(1S)-1-(2,5-difluorophenyl)ethanamine;hydrochloride
CID 53484729
1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene)
CID 158080182
[(2,5-difluorophenyl)-(2-fluoro-6-methoxyphenyl)methyl]hydrazine
CID 105252459
1-fluoro-2-methoxy-3-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 177172407
2-chloro-1-fluoro-4-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
CID 165085981
4-fluoro-2-propan-2-ylbenzenethiol
CID 67556850
2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzene
CID 58278987

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene?
The IUPAC name of 1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene (CID 160709728) is 1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene.
What is the SMILES notation for 1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene?
The canonical SMILES for 1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene is CC(C)c1c(F)cccc1F.CC(C)c1cc(F)ccc1F.
What is the InChIKey of 1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene?
The InChIKey is RRRUANREITWAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10F2/c1-6(2)8-5-7(10)3-4-9(8)11;1-6(2)9-7(10)4-3-5-8(9)11/h2*3-6H,1-2H3.
What are the key properties of 1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene?
1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene has a molecular weight of 312.35 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene is sourced from PubChem (CID 160709728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).