1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene

C15H20F4O — CID 59545774

IUPAC1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESCCCCCCCc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C15H20F4O/c1-2-3-4-5-6-8-12-9-7-10-13(11-12)20-15(18,19)14(16)17/h7,9-11,14H,2-6,8H2,1H3
InChIKeyYGXJVROJKYSWHY-UHFFFAOYSA-N
MW292.32 g/mol
LogP5.44
Rot. Bonds9

About 1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene

1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene (PubChem CID 59545774) has the molecular formula C15H20F4O and a molecular weight of 292.32 g/mol. Its IUPAC name is 1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene.

Molecular Properties

Compound Name1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene
PubChem CID59545774
Molecular FormulaC15H20F4O
Molecular Weight292.32 g/mol
Exact Mass292.15
IUPAC Name1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESCCCCCCCc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C15H20F4O/c1-2-3-4-5-6-8-12-9-7-10-13(11-12)20-15(18,19)14(16)17/h7,9-11,14H,2-6,8H2,1H3
InChIKeyYGXJVROJKYSWHY-UHFFFAOYSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.32
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butane;1-hexyl-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 143474263
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine
CID 3053563
1-methoxy-3-nonadecylbenzene
CID 154507578
1-hexyl-3-propan-2-yloxybenzene
CID 159994008
[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
CID 18407225
1,3-di(tetradecyl)benzene
CID 91053224
5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine
CID 88635473
(3-pentadecylphenyl) diphenyl phosphate
CID 101494107
1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene
CID 54090557
1-methoxy-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 22508169
1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene
CID 21282141

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene?
The IUPAC name of 1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene (CID 59545774) is 1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene.
What is the SMILES notation for 1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene?
The canonical SMILES for 1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene is CCCCCCCc1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene?
The InChIKey is YGXJVROJKYSWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F4O/c1-2-3-4-5-6-8-12-9-7-10-13(11-12)20-15(18,19)14(16)17/h7,9-11,14H,2-6,8H2,1H3.
What are the key properties of 1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene?
1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene has a molecular weight of 292.32 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene is sourced from PubChem (CID 59545774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).