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

C18H19F9O2 — CID 162348296

IUPAC2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
SMILESCCC(C)Oc1cccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C18H19F9O2/c1-4-10(2)29-12-7-5-6-11(8-12)13(3,28)9-14(19)15(20,21)17(24,25)18(26,27)16(14,22)23/h5-8,10,28H,4,9H2,1-3H3
InChIKeyBZZKARBVGNKNSA-UHFFFAOYSA-N
MW438.33 g/mol
LogP5.72
Rot. Bonds6

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

2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol (PubChem CID 162348296) has the molecular formula C18H19F9O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol.

Molecular Properties

Compound Name2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
PubChem CID162348296
Molecular FormulaC18H19F9O2
Molecular Weight438.33 g/mol
Exact Mass438.12
IUPAC Name2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
SMILESCCC(C)Oc1cccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C18H19F9O2/c1-4-10(2)29-12-7-5-6-11(8-12)13(3,28)9-14(19)15(20,21)17(24,25)18(26,27)16(14,22)23/h5-8,10,28H,4,9H2,1-3H3
InChIKeyBZZKARBVGNKNSA-UHFFFAOYSA-N
XLogP5.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
CID 162348155
2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162348245
2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol
CID 156765720
(2S)-2-(3-propan-2-yloxyphenyl)pentan-2-ol
CID 97048457
2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
CID 162348435
1-amino-2-[3-(difluoromethoxy)phenyl]propan-2-ol
CID 107105450
2-(3-butan-2-yloxyanilino)ethanol
CID 62328235
1-(3-butan-2-yloxyanilino)-2-methylbutan-2-ol
CID 114493050
1-pentan-2-yloxy-3-(trifluoromethyl)benzene
CID 54046925
3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline
CID 64554822
N-[(3-butan-2-yloxyphenyl)methyl]ethanamine
CID 43278347
3-(3-tert-butylphenoxy)butan-1-amine
CID 70646087

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
The IUPAC name of 2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol (CID 162348296) is 2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol.
What is the SMILES notation for 2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
The canonical SMILES for 2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol is CCC(C)Oc1cccc(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-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
The InChIKey is BZZKARBVGNKNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F9O2/c1-4-10(2)29-12-7-5-6-11(8-12)13(3,28)9-14(19)15(20,21)17(24,25)18(26,27)16(14,22)23/h5-8,10,28H,4,9H2,1-3H3.
What are the key properties of 2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol has a molecular weight of 438.33 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol is sourced from PubChem (CID 162348296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).