1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)butan-2-ol

C9H15F5O2 — CID 59752413

IUPAC1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)butan-2-ol
SMILESCCC(C)COCC(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C9H15F5O2/c1-3-6(2)4-16-5-8(10,11)7(15)9(12,13)14/h6-7,15H,3-5H2,1-2H3
InChIKeyRTDOLZYZKXFUDU-UHFFFAOYSA-N
MW250.21 g/mol
LogP2.61
Rot. Bonds6

About 1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)butan-2-ol

1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)butan-2-ol (PubChem CID 59752413) has the molecular formula C9H15F5O2 and a molecular weight of 250.21 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)butan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)butan-2-ol
PubChem CID59752413
Molecular FormulaC9H15F5O2
Molecular Weight250.21 g/mol
Exact Mass250.10
IUPAC Name1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)butan-2-ol
SMILESCCC(C)COCC(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C9H15F5O2/c1-3-6(2)4-16-5-8(10,11)7(15)9(12,13)14/h6-7,15H,3-5H2,1-2H3
InChIKeyRTDOLZYZKXFUDU-UHFFFAOYSA-N
XLogP2.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)butan-2-ol?
The IUPAC name of 1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)butan-2-ol (CID 59752413) is 1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)butan-2-ol.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)butan-2-ol?
The canonical SMILES for 1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)butan-2-ol is CCC(C)COCC(F)(F)C(O)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)butan-2-ol?
The InChIKey is RTDOLZYZKXFUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F5O2/c1-3-6(2)4-16-5-8(10,11)7(15)9(12,13)14/h6-7,15H,3-5H2,1-2H3.
What are the key properties of 1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)butan-2-ol?
1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)butan-2-ol has a molecular weight of 250.21 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)butan-2-ol is sourced from PubChem (CID 59752413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).