4,4,4-trifluoro-3-methyl-3-nitrosobutan-1-ol

C5H8F3NO2 — CID 14870562

IUPAC4,4,4-trifluoro-3-methyl-3-nitrosobutan-1-ol
SMILESCC(CCO)(N=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-4(9-11,2-3-10)5(6,7)8/h10H,2-3H2,1H3
InChIKeyNXRCZFSHIJYEGQ-UHFFFAOYSA-N
MW171.12 g/mol
LogP1.46
Rot. Bonds3

About 4,4,4-trifluoro-3-methyl-3-nitrosobutan-1-ol

4,4,4-trifluoro-3-methyl-3-nitrosobutan-1-ol (PubChem CID 14870562) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methyl-3-nitrosobutan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methyl-3-nitrosobutan-1-ol
PubChem CID14870562
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Name4,4,4-trifluoro-3-methyl-3-nitrosobutan-1-ol
SMILESCC(CCO)(N=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-4(9-11,2-3-10)5(6,7)8/h10H,2-3H2,1H3
InChIKeyNXRCZFSHIJYEGQ-UHFFFAOYSA-N
XLogP1.46
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Dimethoxyamino)-4,4,4-trifluoro-3-methylbutan-1-ol
CID 14870561
4,4-Difluoro-2,2-dimethyl-3-nitrosobutan-1-ol
CID 54048306
3-Methyl-3-nitrosobutan-1-ol
CID 89098612

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methyl-3-nitrosobutan-1-ol?
The IUPAC name of 4,4,4-trifluoro-3-methyl-3-nitrosobutan-1-ol (CID 14870562) is 4,4,4-trifluoro-3-methyl-3-nitrosobutan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-3-methyl-3-nitrosobutan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-3-methyl-3-nitrosobutan-1-ol is CC(CCO)(N=O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methyl-3-nitrosobutan-1-ol?
The InChIKey is NXRCZFSHIJYEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2/c1-4(9-11,2-3-10)5(6,7)8/h10H,2-3H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-methyl-3-nitrosobutan-1-ol?
4,4,4-trifluoro-3-methyl-3-nitrosobutan-1-ol has a molecular weight of 171.12 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methyl-3-nitrosobutan-1-ol is sourced from PubChem (CID 14870562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).