1-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-(2,2,2-trifluoroethyl)urea

C12H22F3N3O2 — CID 111112673

IUPAC1-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCCCN1CCCC1CO)NCC(F)(F)F
InChIInChI=1S/C12H22F3N3O2/c13-12(14,15)9-17-11(20)16-5-1-2-6-18-7-3-4-10(18)8-19/h10,19H,1-9H2,(H2,16,17,20)
InChIKeyRSSNOVYPEDJUFA-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.08
Rot. Bonds7

About 1-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-(2,2,2-trifluoroethyl)urea

1-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 111112673) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID111112673
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name1-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCCCN1CCCC1CO)NCC(F)(F)F
InChIInChI=1S/C12H22F3N3O2/c13-12(14,15)9-17-11(20)16-5-1-2-6-18-7-3-4-10(18)8-19/h10,19H,1-9H2,(H2,16,17,20)
InChIKeyRSSNOVYPEDJUFA-UHFFFAOYSA-N
XLogP1.08
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-(2,2,2-trifluoroethyl)urea (CID 111112673) is 1-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCCCCN1CCCC1CO)NCC(F)(F)F.
What is the InChIKey of 1-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is RSSNOVYPEDJUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c13-12(14,15)9-17-11(20)16-5-1-2-6-18-7-3-4-10(18)8-19/h10,19H,1-9H2,(H2,16,17,20).
What are the key properties of 1-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-(2,2,2-trifluoroethyl)urea?
1-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 297.32 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 111112673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).