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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Related Compounds

(E)-5,5,5-trifluoropent-2-enoic acid
CID 55296417
7,7,7-trifluorohept-4-enoic acid
CID 154391646
5,5,5-trifluoropent-2-enamide
CID 154272221
ethyl (E)-5,5,5-trifluoropent-2-enoate
CID 15104041
3-(carboxyamino)prop-2-enoic acid
CID 71398127
[(E)-4,4,4-trifluorobut-1-enyl] acetate
CID 87908862
2-(3,3,3-trifluoropropylidene)butanedioic acid
CID 54284586
methyl 2-methylprop-2-enoate;5,5,5-trifluoropent-2-enoic acid
CID 87690225
bis[(E)-6,6,6-trifluorohex-3-enyl] oxalate
CID 162617388
2-cyano-5,5,5-trifluoropent-2-enoic acid
CID 91416779
(Z)-4,4,4-trifluorobut-1-en-1-amine
CID 142852189
methyl(4,4,4-trifluorobut-1-enyl)phosphinic acid
CID 154509976

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).