1-cyclopropyl-2,2-difluoro-3,3-dimethylbutan-1-ol

C9H16F2O — CID 58044416

IUPAC1-cyclopropyl-2,2-difluoro-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)C(F)(F)C(O)C1CC1
InChIInChI=1S/C9H16F2O/c1-8(2,3)9(10,11)7(12)6-4-5-6/h6-7,12H,4-5H2,1-3H3
InChIKeyIHRYHWCTYOXARX-UHFFFAOYSA-N
MW178.22 g/mol
LogP2.44
Rot. Bonds2

About 1-cyclopropyl-2,2-difluoro-3,3-dimethylbutan-1-ol

1-cyclopropyl-2,2-difluoro-3,3-dimethylbutan-1-ol (PubChem CID 58044416) has the molecular formula C9H16F2O and a molecular weight of 178.22 g/mol. Its IUPAC name is 1-cyclopropyl-2,2-difluoro-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name1-cyclopropyl-2,2-difluoro-3,3-dimethylbutan-1-ol
PubChem CID58044416
Molecular FormulaC9H16F2O
Molecular Weight178.22 g/mol
Exact Mass178.12
IUPAC Name1-cyclopropyl-2,2-difluoro-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)C(F)(F)C(O)C1CC1
InChIInChI=1S/C9H16F2O/c1-8(2,3)9(10,11)7(12)6-4-5-6/h6-7,12H,4-5H2,1-3H3
InChIKeyIHRYHWCTYOXARX-UHFFFAOYSA-N
XLogP2.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2,2-difluoro-3,3-dimethylbutan-1-ol?
The IUPAC name of 1-cyclopropyl-2,2-difluoro-3,3-dimethylbutan-1-ol (CID 58044416) is 1-cyclopropyl-2,2-difluoro-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 1-cyclopropyl-2,2-difluoro-3,3-dimethylbutan-1-ol?
The canonical SMILES for 1-cyclopropyl-2,2-difluoro-3,3-dimethylbutan-1-ol is CC(C)(C)C(F)(F)C(O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2,2-difluoro-3,3-dimethylbutan-1-ol?
The InChIKey is IHRYHWCTYOXARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O/c1-8(2,3)9(10,11)7(12)6-4-5-6/h6-7,12H,4-5H2,1-3H3.
What are the key properties of 1-cyclopropyl-2,2-difluoro-3,3-dimethylbutan-1-ol?
1-cyclopropyl-2,2-difluoro-3,3-dimethylbutan-1-ol has a molecular weight of 178.22 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2,2-difluoro-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 58044416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).