(7,7,8,8,8-pentafluoro-2-hydroxy-2-methyloctan-3-yl)carbamic acid

C10H16F5NO3 — CID 90115896

IUPAC(7,7,8,8,8-pentafluoro-2-hydroxy-2-methyloctan-3-yl)carbamic acid
SMILESCC(C)(O)C(CCCC(F)(F)C(F)(F)F)NC(=O)O
InChIInChI=1S/C10H16F5NO3/c1-8(2,19)6(16-7(17)18)4-3-5-9(11,12)10(13,14)15/h6,16,19H,3-5H2,1-2H3,(H,17,18)
InChIKeyAEVCEMVNPBHDLN-UHFFFAOYSA-N
MW293.23 g/mol
LogP2.76
Rot. Bonds6

About (7,7,8,8,8-pentafluoro-2-hydroxy-2-methyloctan-3-yl)carbamic acid

(7,7,8,8,8-pentafluoro-2-hydroxy-2-methyloctan-3-yl)carbamic acid (PubChem CID 90115896) has the molecular formula C10H16F5NO3 and a molecular weight of 293.23 g/mol. Its IUPAC name is (7,7,8,8,8-pentafluoro-2-hydroxy-2-methyloctan-3-yl)carbamic acid.

Molecular Properties

Compound Name(7,7,8,8,8-pentafluoro-2-hydroxy-2-methyloctan-3-yl)carbamic acid
PubChem CID90115896
Molecular FormulaC10H16F5NO3
Molecular Weight293.23 g/mol
Exact Mass293.11
IUPAC Name(7,7,8,8,8-pentafluoro-2-hydroxy-2-methyloctan-3-yl)carbamic acid
SMILESCC(C)(O)C(CCCC(F)(F)C(F)(F)F)NC(=O)O
InChIInChI=1S/C10H16F5NO3/c1-8(2,19)6(16-7(17)18)4-3-5-9(11,12)10(13,14)15/h6,16,19H,3-5H2,1-2H3,(H,17,18)
InChIKeyAEVCEMVNPBHDLN-UHFFFAOYSA-N
XLogP2.76
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7,7,8,8,8-pentafluoro-2-hydroxy-2-methyloctan-3-yl)carbamic acid?
The IUPAC name of (7,7,8,8,8-pentafluoro-2-hydroxy-2-methyloctan-3-yl)carbamic acid (CID 90115896) is (7,7,8,8,8-pentafluoro-2-hydroxy-2-methyloctan-3-yl)carbamic acid.
What is the SMILES notation for (7,7,8,8,8-pentafluoro-2-hydroxy-2-methyloctan-3-yl)carbamic acid?
The canonical SMILES for (7,7,8,8,8-pentafluoro-2-hydroxy-2-methyloctan-3-yl)carbamic acid is CC(C)(O)C(CCCC(F)(F)C(F)(F)F)NC(=O)O.
What is the InChIKey of (7,7,8,8,8-pentafluoro-2-hydroxy-2-methyloctan-3-yl)carbamic acid?
The InChIKey is AEVCEMVNPBHDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F5NO3/c1-8(2,19)6(16-7(17)18)4-3-5-9(11,12)10(13,14)15/h6,16,19H,3-5H2,1-2H3,(H,17,18).
What are the key properties of (7,7,8,8,8-pentafluoro-2-hydroxy-2-methyloctan-3-yl)carbamic acid?
(7,7,8,8,8-pentafluoro-2-hydroxy-2-methyloctan-3-yl)carbamic acid has a molecular weight of 293.23 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7,8,8,8-pentafluoro-2-hydroxy-2-methyloctan-3-yl)carbamic acid is sourced from PubChem (CID 90115896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).