(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamic acid

C7H6F9NO3 — CID 21076566

IUPAC(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamic acid
SMILESO=C(O)NCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F9NO3/c8-4(9,2(18)1-17-3(19)20)5(10,11)6(12,13)7(14,15)16/h2,17-18H,1H2,(H,19,20)
InChIKeyAQRPUJVVDUNVDU-UHFFFAOYSA-N
MW323.11 g/mol
LogP2.08
Rot. Bonds5

About (3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamic acid

(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamic acid (PubChem CID 21076566) has the molecular formula C7H6F9NO3 and a molecular weight of 323.11 g/mol. Its IUPAC name is (3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamic acid.

Molecular Properties

Compound Name(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamic acid
PubChem CID21076566
Molecular FormulaC7H6F9NO3
Molecular Weight323.11 g/mol
Exact Mass323.02
IUPAC Name(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamic acid
SMILESO=C(O)NCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F9NO3/c8-4(9,2(18)1-17-3(19)20)5(10,11)6(12,13)7(14,15)16/h2,17-18H,1H2,(H,19,20)
InChIKeyAQRPUJVVDUNVDU-UHFFFAOYSA-N
XLogP2.08
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 52.08
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 (3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamic acid?
The IUPAC name of (3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamic acid (CID 21076566) is (3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamic acid.
What is the SMILES notation for (3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamic acid?
The canonical SMILES for (3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamic acid is O=C(O)NCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamic acid?
The InChIKey is AQRPUJVVDUNVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F9NO3/c8-4(9,2(18)1-17-3(19)20)5(10,11)6(12,13)7(14,15)16/h2,17-18H,1H2,(H,19,20).
What are the key properties of (3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamic acid?
(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamic acid has a molecular weight of 323.11 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamic acid is sourced from PubChem (CID 21076566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).