1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea

C13H17FN2O2 — CID 3696388

IUPAC1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCc1ccc(F)cc1)NCC1CCCO1
InChIInChI=1S/C13H17FN2O2/c14-11-5-3-10(4-6-11)8-15-13(17)16-9-12-2-1-7-18-12/h3-6,12H,1-2,7-9H2,(H2,15,16,17)
InChIKeyNDODAIKAQMAQFU-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.80
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea

1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea (PubChem CID 3696388) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea
PubChem CID3696388
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCc1ccc(F)cc1)NCC1CCCO1
InChIInChI=1S/C13H17FN2O2/c14-11-5-3-10(4-6-11)8-15-13(17)16-9-12-2-1-7-18-12/h3-6,12H,1-2,7-9H2,(H2,15,16,17)
InChIKeyNDODAIKAQMAQFU-UHFFFAOYSA-N
XLogP1.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea (CID 3696388) is 1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea is O=C(NCc1ccc(F)cc1)NCC1CCCO1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea?
The InChIKey is NDODAIKAQMAQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-11-5-3-10(4-6-11)8-15-13(17)16-9-12-2-1-7-18-12/h3-6,12H,1-2,7-9H2,(H2,15,16,17).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea?
1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 252.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 3696388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).