5-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-1,3-di(propan-2-yl)benzene

C16H19F7 — CID 142145136

IUPAC5-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-1,3-di(propan-2-yl)benzene
SMILESCc1c(C(C)C)cc(C(F)(F)C(F)(F)C(F)(F)F)cc1C(C)C
InChIInChI=1S/C16H19F7/c1-8(2)12-6-11(7-13(9(3)4)10(12)5)14(17,18)15(19,20)16(21,22)23/h6-9H,1-5H3
InChIKeyIHXKCDKCWNZFGK-UHFFFAOYSA-N
MW344.31 g/mol
LogP6.53
Rot. Bonds4

About 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-1,3-di(propan-2-yl)benzene

5-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-1,3-di(propan-2-yl)benzene (PubChem CID 142145136) has the molecular formula C16H19F7 and a molecular weight of 344.31 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-1,3-di(propan-2-yl)benzene.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-1,3-di(propan-2-yl)benzene
PubChem CID142145136
Molecular FormulaC16H19F7
Molecular Weight344.31 g/mol
Exact Mass344.14
IUPAC Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-1,3-di(propan-2-yl)benzene
SMILESCc1c(C(C)C)cc(C(F)(F)C(F)(F)C(F)(F)F)cc1C(C)C
InChIInChI=1S/C16H19F7/c1-8(2)12-6-11(7-13(9(3)4)10(12)5)14(17,18)15(19,20)16(21,22)23/h6-9H,1-5H3
InChIKeyIHXKCDKCWNZFGK-UHFFFAOYSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.31
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene
CID 89035185
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 13212498
4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline
CID 172550400
4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline
CID 172550333
4-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-4-propan-2-ylphenyl)propan-2-yl]-1-methyl-2-propan-2-ylbenzene
CID 88554019
2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzene
CID 169111339
1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene
CID 164677102
1-fluoro-2,5-dimethyl-3-propan-2-ylbenzene
CID 58029447
CID 167493286
CID 167493286
2-(4-bromo-3-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 76847648
3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid
CID 16657962
2,6-dimethyl-3,5-di(propan-2-yl)benzoic acid
CID 29039

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-1,3-di(propan-2-yl)benzene?
The IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-1,3-di(propan-2-yl)benzene (CID 142145136) is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-1,3-di(propan-2-yl)benzene.
What is the SMILES notation for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-1,3-di(propan-2-yl)benzene?
The canonical SMILES for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-1,3-di(propan-2-yl)benzene is Cc1c(C(C)C)cc(C(F)(F)C(F)(F)C(F)(F)F)cc1C(C)C.
What is the InChIKey of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-1,3-di(propan-2-yl)benzene?
The InChIKey is IHXKCDKCWNZFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F7/c1-8(2)12-6-11(7-13(9(3)4)10(12)5)14(17,18)15(19,20)16(21,22)23/h6-9H,1-5H3.
What are the key properties of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-1,3-di(propan-2-yl)benzene?
5-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-1,3-di(propan-2-yl)benzene has a molecular weight of 344.31 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-1,3-di(propan-2-yl)benzene is sourced from PubChem (CID 142145136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).