1-(2-pyrrolidin-1-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea

C14H18F3N3O — CID 6621579

IUPAC1-(2-pyrrolidin-1-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCN1CCCC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)11-5-1-2-6-12(11)19-13(21)18-7-10-20-8-3-4-9-20/h1-2,5-6H,3-4,7-10H2,(H2,18,19,21)
InChIKeyCGCHGUDGTMVFRP-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.92
Rot. Bonds4

About 1-(2-pyrrolidin-1-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea

1-(2-pyrrolidin-1-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 6621579) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-(2-pyrrolidin-1-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-pyrrolidin-1-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID6621579
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name1-(2-pyrrolidin-1-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCN1CCCC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)11-5-1-2-6-12(11)19-13(21)18-7-10-20-8-3-4-9-20/h1-2,5-6H,3-4,7-10H2,(H2,18,19,21)
InChIKeyCGCHGUDGTMVFRP-UHFFFAOYSA-N
XLogP2.92
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrolidin-1-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-pyrrolidin-1-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 6621579) is 1-(2-pyrrolidin-1-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-pyrrolidin-1-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-pyrrolidin-1-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCCN1CCCC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(2-pyrrolidin-1-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is CGCHGUDGTMVFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c15-14(16,17)11-5-1-2-6-12(11)19-13(21)18-7-10-20-8-3-4-9-20/h1-2,5-6H,3-4,7-10H2,(H2,18,19,21).
What are the key properties of 1-(2-pyrrolidin-1-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(2-pyrrolidin-1-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 301.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrolidin-1-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 6621579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).