4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate

C15H19F3N2O2 — CID 67239457

IUPAC4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate
SMILESCC(CC(F)(F)F)OC(=O)Nc1ccc(C2CCNC2)cc1
InChIInChI=1S/C15H19F3N2O2/c1-10(8-15(16,17)18)22-14(21)20-13-4-2-11(3-5-13)12-6-7-19-9-12/h2-5,10,12,19H,6-9H2,1H3,(H,20,21)
InChIKeyVFQUJPZSNHJLIH-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.65
Rot. Bonds4

About 4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate

4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate (PubChem CID 67239457) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate.

Molecular Properties

Compound Name4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate
PubChem CID67239457
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate
SMILESCC(CC(F)(F)F)OC(=O)Nc1ccc(C2CCNC2)cc1
InChIInChI=1S/C15H19F3N2O2/c1-10(8-15(16,17)18)22-14(21)20-13-4-2-11(3-5-13)12-6-7-19-9-12/h2-5,10,12,19H,6-9H2,1H3,(H,20,21)
InChIKeyVFQUJPZSNHJLIH-UHFFFAOYSA-N
XLogP3.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate?
The IUPAC name of 4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate (CID 67239457) is 4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate.
What is the SMILES notation for 4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate?
The canonical SMILES for 4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate is CC(CC(F)(F)F)OC(=O)Nc1ccc(C2CCNC2)cc1.
What is the InChIKey of 4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate?
The InChIKey is VFQUJPZSNHJLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-10(8-15(16,17)18)22-14(21)20-13-4-2-11(3-5-13)12-6-7-19-9-12/h2-5,10,12,19H,6-9H2,1H3,(H,20,21).
What are the key properties of 4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate?
4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate has a molecular weight of 316.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate is sourced from PubChem (CID 67239457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).