4,4,4-trifluorobut-1-enylcarbamic acid

C5H6F3NO2 — CID 173323463

IUPAC4,4,4-trifluorobut-1-enylcarbamic acid
SMILESO=C(O)NC=CCC(F)(F)F
InChIInChI=1S/C5H6F3NO2/c6-5(7,8)2-1-3-9-4(10)11/h1,3,9H,2H2,(H,10,11)
InChIKeyJMRJUQRQPBIXNE-UHFFFAOYSA-N
MW169.10 g/mol
LogP1.72
Rot. Bonds2

About 4,4,4-trifluorobut-1-enylcarbamic acid

4,4,4-trifluorobut-1-enylcarbamic acid (PubChem CID 173323463) has the molecular formula C5H6F3NO2 and a molecular weight of 169.10 g/mol. Its IUPAC name is 4,4,4-trifluorobut-1-enylcarbamic acid.

Molecular Properties

Compound Name4,4,4-trifluorobut-1-enylcarbamic acid
PubChem CID173323463
Molecular FormulaC5H6F3NO2
Molecular Weight169.10 g/mol
Exact Mass169.04
IUPAC Name4,4,4-trifluorobut-1-enylcarbamic acid
SMILESO=C(O)NC=CCC(F)(F)F
InChIInChI=1S/C5H6F3NO2/c6-5(7,8)2-1-3-9-4(10)11/h1,3,9H,2H2,(H,10,11)
InChIKeyJMRJUQRQPBIXNE-UHFFFAOYSA-N
XLogP1.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.10
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-1-enylcarbamic acid?
The IUPAC name of 4,4,4-trifluorobut-1-enylcarbamic acid (CID 173323463) is 4,4,4-trifluorobut-1-enylcarbamic acid.
What is the SMILES notation for 4,4,4-trifluorobut-1-enylcarbamic acid?
The canonical SMILES for 4,4,4-trifluorobut-1-enylcarbamic acid is O=C(O)NC=CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobut-1-enylcarbamic acid?
The InChIKey is JMRJUQRQPBIXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO2/c6-5(7,8)2-1-3-9-4(10)11/h1,3,9H,2H2,(H,10,11).
What are the key properties of 4,4,4-trifluorobut-1-enylcarbamic acid?
4,4,4-trifluorobut-1-enylcarbamic acid has a molecular weight of 169.10 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-1-enylcarbamic acid is sourced from PubChem (CID 173323463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).