2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol

C18H19F9O — CID 162348197

IUPAC2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
SMILESCCCCc1cccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C18H19F9O/c1-3-4-6-11-7-5-8-12(9-11)13(2,28)10-14(19)15(20,21)17(24,25)18(26,27)16(14,22)23/h5,7-9,28H,3-4,6,10H2,1-2H3
InChIKeyGYRXTGPGNIPXSD-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.89
Rot. Bonds6

About 2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol

2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol (PubChem CID 162348197) has the molecular formula C18H19F9O and a molecular weight of 422.33 g/mol. Its IUPAC name is 2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol.

Molecular Properties

Compound Name2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
PubChem CID162348197
Molecular FormulaC18H19F9O
Molecular Weight422.33 g/mol
Exact Mass422.13
IUPAC Name2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
SMILESCCCCc1cccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C18H19F9O/c1-3-4-6-11-7-5-8-12(9-11)13(2,28)10-14(19)15(20,21)17(24,25)18(26,27)16(14,22)23/h5,7-9,28H,3-4,6,10H2,1-2H3
InChIKeyGYRXTGPGNIPXSD-UHFFFAOYSA-N
XLogP5.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
The IUPAC name of 2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol (CID 162348197) is 2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol.
What is the SMILES notation for 2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
The canonical SMILES for 2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol is CCCCc1cccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1.
What is the InChIKey of 2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
The InChIKey is GYRXTGPGNIPXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F9O/c1-3-4-6-11-7-5-8-12(9-11)13(2,28)10-14(19)15(20,21)17(24,25)18(26,27)16(14,22)23/h5,7-9,28H,3-4,6,10H2,1-2H3.
What are the key properties of 2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol has a molecular weight of 422.33 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol is sourced from PubChem (CID 162348197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).