1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea

C12H16FN3O — CID 117235493

IUPAC1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea
SMILESO=C(NCc1ccccc1F)NC1CCNC1
InChIInChI=1S/C12H16FN3O/c13-11-4-2-1-3-9(11)7-15-12(17)16-10-5-6-14-8-10/h1-4,10,14H,5-8H2,(H2,15,16,17)
InChIKeyPTVVPRBELKTKHR-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.99
Rot. Bonds3

About 1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea

1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea (PubChem CID 117235493) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea
PubChem CID117235493
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea
SMILESO=C(NCc1ccccc1F)NC1CCNC1
InChIInChI=1S/C12H16FN3O/c13-11-4-2-1-3-9(11)7-15-12(17)16-10-5-6-14-8-10/h1-4,10,14H,5-8H2,(H2,15,16,17)
InChIKeyPTVVPRBELKTKHR-UHFFFAOYSA-N
XLogP0.99
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-piperidin-4-ylurea
CID 117235479
N-[(2-fluorophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119679710
1-(pyridin-4-ylmethyl)-3-[(3R)-pyrrolidin-3-yl]urea
CID 86276993
1-[(2-fluorophenyl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 131961678
2-[(2-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64818051
N-[(2-fluorophenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 115208851
1-(2-fluorophenyl)-3-piperidin-4-ylurea
CID 16785411
2,6-difluoro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689143
2-phenyl-N-[(3S)-pyrrolidin-3-yl]acetamide
CID 79688083
1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride
CID 165430557
4-N-cyclopropyl-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144675
2-(2-chloro-6-fluorophenyl)-N-pyrrolidin-3-ylacetamide
CID 55068411

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea (CID 117235493) is 1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea is O=C(NCc1ccccc1F)NC1CCNC1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea?
The InChIKey is PTVVPRBELKTKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c13-11-4-2-1-3-9(11)7-15-12(17)16-10-5-6-14-8-10/h1-4,10,14H,5-8H2,(H2,15,16,17).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea?
1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea has a molecular weight of 237.28 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea is sourced from PubChem (CID 117235493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).