4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid

C16H5F19O3 — CID 139751161

IUPAC4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC(F)(C(F)(F)F)C(F)(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H5F19O3/c17-8(9(18,12(21,22)23)13(24,25)26,10(19,14(27,28)29)15(30,31)32)11(20,16(33,34)35)38-6-3-1-5(2-4-6)7(36)37/h1-4H,(H,36,37)
InChIKeyQZDGNWQHIMSOLL-UHFFFAOYSA-N
MW606.18 g/mol
LogP7.37
Rot. Bonds6

About 4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid

4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid (PubChem CID 139751161) has the molecular formula C16H5F19O3 and a molecular weight of 606.18 g/mol. Its IUPAC name is 4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid
PubChem CID139751161
Molecular FormulaC16H5F19O3
Molecular Weight606.18 g/mol
Exact Mass605.99
IUPAC Name4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC(F)(C(F)(F)F)C(F)(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H5F19O3/c17-8(9(18,12(21,22)23)13(24,25)26,10(19,14(27,28)29)15(30,31)32)11(20,16(33,34)35)38-6-3-1-5(2-4-6)7(36)37/h1-4H,(H,36,37)
InChIKeyQZDGNWQHIMSOLL-UHFFFAOYSA-N
XLogP7.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.18
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid with MolForge

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Related Compounds

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CID 70271899
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4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid
CID 56628976
terephthalic acid
CID 160582437
4-(1,1-dimethoxyethoxy)benzoic acid
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4-phosphanyloxybenzoic acid
CID 59660293
4-(fluoromethoxy)benzoic acid
CID 21180271
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid
CID 22908500

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid?
The IUPAC name of 4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid (CID 139751161) is 4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid is O=C(O)c1ccc(OC(F)(C(F)(F)F)C(F)(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid?
The InChIKey is QZDGNWQHIMSOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5F19O3/c17-8(9(18,12(21,22)23)13(24,25)26,10(19,14(27,28)29)15(30,31)32)11(20,16(33,34)35)38-6-3-1-5(2-4-6)7(36)37/h1-4H,(H,36,37).
What are the key properties of 4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid?
4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid has a molecular weight of 606.18 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,2,3,4,5,5,5-nonafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pentan-2-yl]oxybenzoic acid is sourced from PubChem (CID 139751161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).