4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]butanoic acid

C9H12F6N2O3 — CID 659749

IUPAC4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]butanoic acid
SMILESCC(NC(=O)NCCCC(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6N2O3/c1-7(8(10,11)12,9(13,14)15)17-6(20)16-4-2-3-5(18)19/h2-4H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLWQZZYGVFMLEFS-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.03
Rot. Bonds5

About 4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]butanoic acid

4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]butanoic acid (PubChem CID 659749) has the molecular formula C9H12F6N2O3 and a molecular weight of 310.19 g/mol. Its IUPAC name is 4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]butanoic acid
PubChem CID659749
Molecular FormulaC9H12F6N2O3
Molecular Weight310.19 g/mol
Exact Mass310.08
IUPAC Name4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]butanoic acid
SMILESCC(NC(=O)NCCCC(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6N2O3/c1-7(8(10,11)12,9(13,14)15)17-6(20)16-4-2-3-5(18)19/h2-4H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLWQZZYGVFMLEFS-UHFFFAOYSA-N
XLogP2.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]butanoic acid (CID 659749) is 4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]butanoic acid is CC(NC(=O)NCCCC(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]butanoic acid?
The InChIKey is LWQZZYGVFMLEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6N2O3/c1-7(8(10,11)12,9(13,14)15)17-6(20)16-4-2-3-5(18)19/h2-4H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]butanoic acid?
4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]butanoic acid has a molecular weight of 310.19 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 659749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).