(6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid

C9H14F5NO3 — CID 90115452

IUPAC(6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid
SMILESCC(C)(O)C(CCC(F)(F)C(F)(F)F)NC(=O)O
InChIInChI=1S/C9H14F5NO3/c1-7(2,18)5(15-6(16)17)3-4-8(10,11)9(12,13)14/h5,15,18H,3-4H2,1-2H3,(H,16,17)
InChIKeyDLYRNIXQYQZKLV-UHFFFAOYSA-N
MW279.20 g/mol
LogP2.37
Rot. Bonds5

About (6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid

(6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid (PubChem CID 90115452) has the molecular formula C9H14F5NO3 and a molecular weight of 279.20 g/mol. Its IUPAC name is (6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid.

Molecular Properties

Compound Name(6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid
PubChem CID90115452
Molecular FormulaC9H14F5NO3
Molecular Weight279.20 g/mol
Exact Mass279.09
IUPAC Name(6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid
SMILESCC(C)(O)C(CCC(F)(F)C(F)(F)F)NC(=O)O
InChIInChI=1S/C9H14F5NO3/c1-7(2,18)5(15-6(16)17)3-4-8(10,11)9(12,13)14/h5,15,18H,3-4H2,1-2H3,(H,16,17)
InChIKeyDLYRNIXQYQZKLV-UHFFFAOYSA-N
XLogP2.37
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 52.37
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 (6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid?
The IUPAC name of (6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid (CID 90115452) is (6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid.
What is the SMILES notation for (6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid?
The canonical SMILES for (6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid is CC(C)(O)C(CCC(F)(F)C(F)(F)F)NC(=O)O.
What is the InChIKey of (6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid?
The InChIKey is DLYRNIXQYQZKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F5NO3/c1-7(2,18)5(15-6(16)17)3-4-8(10,11)9(12,13)14/h5,15,18H,3-4H2,1-2H3,(H,16,17).
What are the key properties of (6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid?
(6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid has a molecular weight of 279.20 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl)carbamic acid is sourced from PubChem (CID 90115452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).