3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid

C14H21F6NO3 — CID 123576632

IUPAC3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid
SMILESCC(C)(C)NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(=O)O
InChIInChI=1S/C14H21F6NO3/c1-12(2,3)21-10(22)8(4-6-13(15,16)17)9(11(23)24)5-7-14(18,19)20/h8-9H,4-7H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyQZINKYBSXBMMNU-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.90
Rot. Bonds7

About 3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid

3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid (PubChem CID 123576632) has the molecular formula C14H21F6NO3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid.

Molecular Properties

Compound Name3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid
PubChem CID123576632
Molecular FormulaC14H21F6NO3
Molecular Weight365.31 g/mol
Exact Mass365.14
IUPAC Name3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid
SMILESCC(C)(C)NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(=O)O
InChIInChI=1S/C14H21F6NO3/c1-12(2,3)21-10(22)8(4-6-13(15,16)17)9(11(23)24)5-7-14(18,19)20/h8-9H,4-7H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyQZINKYBSXBMMNU-UHFFFAOYSA-N
XLogP3.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid?
The IUPAC name of 3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid (CID 123576632) is 3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid.
What is the SMILES notation for 3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid?
The canonical SMILES for 3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid is CC(C)(C)NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid?
The InChIKey is QZINKYBSXBMMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F6NO3/c1-12(2,3)21-10(22)8(4-6-13(15,16)17)9(11(23)24)5-7-14(18,19)20/h8-9H,4-7H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid?
3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid has a molecular weight of 365.31 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid is sourced from PubChem (CID 123576632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).