4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride

C10H8Cl2F6O2 — CID 175070416

IUPAC4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc(C(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C10H6F6O2.2ClH/c11-7(9(12,13)10(14,15)16)5-1-3-6(4-2-5)8(17)18;;/h1-4,7H,(H,17,18);2*1H
InChIKeySLNZZNPYSMLKCB-UHFFFAOYSA-N
MW345.07 g/mol
LogP4.44
Rot. Bonds3

About 4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride

4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride (PubChem CID 175070416) has the molecular formula C10H8Cl2F6O2 and a molecular weight of 345.07 g/mol. Its IUPAC name is 4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride
PubChem CID175070416
Molecular FormulaC10H8Cl2F6O2
Molecular Weight345.07 g/mol
Exact Mass343.98
IUPAC Name4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc(C(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C10H6F6O2.2ClH/c11-7(9(12,13)10(14,15)16)5-1-3-6(4-2-5)8(17)18;;/h1-4,7H,(H,17,18);2*1H
InChIKeySLNZZNPYSMLKCB-UHFFFAOYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.07
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
cobalt;nickel;terephthalic acid
CID 175016500
terephthalic acid
CID 160582437
4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoic acid;hydrochloride
CID 171198138
4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride
CID 171238859
4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid
CID 115044638
terephthalic acid;dihydrofluoride
CID 70485309
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276325

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride?
The IUPAC name of 4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride (CID 175070416) is 4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride.
What is the SMILES notation for 4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride?
The canonical SMILES for 4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride is Cl.Cl.O=C(O)c1ccc(C(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride?
The InChIKey is SLNZZNPYSMLKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6O2.2ClH/c11-7(9(12,13)10(14,15)16)5-1-3-6(4-2-5)8(17)18;;/h1-4,7H,(H,17,18);2*1H.
What are the key properties of 4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride?
4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride has a molecular weight of 345.07 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,2,3,3,3-hexafluoropropyl)benzoic acid;dihydrochloride is sourced from PubChem (CID 175070416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).