[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamic acid

C7H12F3NO3 — CID 20599335

IUPAC[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)[C@H](O)C(F)(F)F
InChIInChI=1S/C7H12F3NO3/c1-3(2)4(11-6(13)14)5(12)7(8,9)10/h3-5,11-12H,1-2H3,(H,13,14)/t4-,5-/m0/s1
InChIKeyJEKCYZLHNPMVDU-WHFBIAKZSA-N
MW215.17 g/mol
LogP1.20
Rot. Bonds3

About [(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamic acid

[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamic acid (PubChem CID 20599335) has the molecular formula C7H12F3NO3 and a molecular weight of 215.17 g/mol. Its IUPAC name is [(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamic acid
PubChem CID20599335
Molecular FormulaC7H12F3NO3
Molecular Weight215.17 g/mol
Exact Mass215.08
IUPAC Name[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)[C@H](O)C(F)(F)F
InChIInChI=1S/C7H12F3NO3/c1-3(2)4(11-6(13)14)5(12)7(8,9)10/h3-5,11-12H,1-2H3,(H,13,14)/t4-,5-/m0/s1
InChIKeyJEKCYZLHNPMVDU-WHFBIAKZSA-N
XLogP1.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamic acid?
The IUPAC name of [(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamic acid (CID 20599335) is [(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamic acid is CC(C)[C@H](NC(=O)O)[C@H](O)C(F)(F)F.
What is the InChIKey of [(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamic acid?
The InChIKey is JEKCYZLHNPMVDU-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H12F3NO3/c1-3(2)4(11-6(13)14)5(12)7(8,9)10/h3-5,11-12H,1-2H3,(H,13,14)/t4-,5-/m0/s1.
What are the key properties of [(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamic acid?
[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamic acid has a molecular weight of 215.17 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamic acid is sourced from PubChem (CID 20599335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).