(2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol

C6H10F3NO3 — CID 134944064

IUPAC(2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol
SMILESCCC[C@@](O)(C[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C6H10F3NO3/c1-2-3-5(11,4-10(12)13)6(7,8)9/h11H,2-4H2,1H3/t5-/m1/s1
InChIKeySYUKNRRYSFDDIB-RXMQYKEDSA-N
MW201.14 g/mol
LogP1.36
Rot. Bonds4

About (2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol

(2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol (PubChem CID 134944064) has the molecular formula C6H10F3NO3 and a molecular weight of 201.14 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol
PubChem CID134944064
Molecular FormulaC6H10F3NO3
Molecular Weight201.14 g/mol
Exact Mass201.06
IUPAC Name(2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol
SMILESCCC[C@@](O)(C[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C6H10F3NO3/c1-2-3-5(11,4-10(12)13)6(7,8)9/h11H,2-4H2,1H3/t5-/m1/s1
InChIKeySYUKNRRYSFDDIB-RXMQYKEDSA-N
XLogP1.36
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.14
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol
CID 166448616
4-(trifluoromethyl)octan-4-ol
CID 89097510
1-nitrobutane-1,1-diol
CID 175028969
2-dimethoxyphosphoryl-1-nitropentan-2-ol
CID 15685109
2,2-difluoro-3-nitropropanoic acid
CID 87346601
2-chloro-2-fluoro-1-nitropropane
CID 12921665
2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol
CID 22000470
[5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate
CID 177458309
1-chloro-1,1-difluoro-2-nitroethane
CID 13345479
1,1-dibromo-1-fluoro-2-nitroethane
CID 18956719
bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium
CID 88847168
1-fluoro-1-nitroethanol
CID 19069852

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol (CID 134944064) is (2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol is CCC[C@@](O)(C[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of (2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol?
The InChIKey is SYUKNRRYSFDDIB-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H10F3NO3/c1-2-3-5(11,4-10(12)13)6(7,8)9/h11H,2-4H2,1H3/t5-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol?
(2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol has a molecular weight of 201.14 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol is sourced from PubChem (CID 134944064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).