1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane

C9H7F13O — CID 170095797

IUPAC1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane
SMILESCOCCC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13O/c1-23-3-2-4(10,11)5(12,8(17,18)19)6(13,14)7(15,16)9(20,21)22/h2-3H2,1H3
InChIKeyKIPIIRIURLTOOL-UHFFFAOYSA-N
MW378.13 g/mol
LogP4.76
Rot. Bonds6

About 1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane

1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane (PubChem CID 170095797) has the molecular formula C9H7F13O and a molecular weight of 378.13 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane
PubChem CID170095797
Molecular FormulaC9H7F13O
Molecular Weight378.13 g/mol
Exact Mass378.03
IUPAC Name1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane
SMILESCOCCC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13O/c1-23-3-2-4(10,11)5(12,8(17,18)19)6(13,14)7(15,16)9(20,21)22/h2-3H2,1H3
InChIKeyKIPIIRIURLTOOL-UHFFFAOYSA-N
XLogP4.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.13
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluoro-13-methoxy-2-(trifluoromethyl)tridecane
CID 170095555
1,1,1,2,2,3,3,4,4-nonafluoro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane
CID 102378165
[3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl]-trimethoxysilane
CID 25261174
[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl]-trimethoxysilane
CID 25261329
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane
CID 21057502
1,1,1,2,2,3,3,4,4,5,5-undecafluoro-6-methoxyhexane
CID 71669115
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl methyl hydrogen phosphate
CID 177125233
2,3,3,4,4-pentafluoro-6-methoxyhex-1-ene
CID 22897553
12-ethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane
CID 58954528
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate
CID 139680979
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 163325065
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane?
The IUPAC name of 1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane (CID 170095797) is 1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane?
The canonical SMILES for 1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane is COCCC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane?
The InChIKey is KIPIIRIURLTOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F13O/c1-23-3-2-4(10,11)5(12,8(17,18)19)6(13,14)7(15,16)9(20,21)22/h2-3H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane?
1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane has a molecular weight of 378.13 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane is sourced from PubChem (CID 170095797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).