2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea

C12H16FN3O — CID 116531124

IUPAC2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea
SMILESNC(=O)NCCNC1CCc2cc(F)ccc21
InChIInChI=1S/C12H16FN3O/c13-9-2-3-10-8(7-9)1-4-11(10)15-5-6-16-12(14)17/h2-3,7,11,15H,1,4-6H2,(H3,14,16,17)
InChIKeyPNOVLJZQXSHXCP-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.07
Rot. Bonds4

About 2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea

2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea (PubChem CID 116531124) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea.

Molecular Properties

Compound Name2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea
PubChem CID116531124
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea
SMILESNC(=O)NCCNC1CCc2cc(F)ccc21
InChIInChI=1S/C12H16FN3O/c13-9-2-3-10-8(7-9)1-4-11(10)15-5-6-16-12(14)17/h2-3,7,11,15H,1,4-6H2,(H3,14,16,17)
InChIKeyPNOVLJZQXSHXCP-UHFFFAOYSA-N
XLogP1.07
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanamide
CID 116531134
methyl 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoate
CID 116530837
5-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pentan-1-ol
CID 107303158
3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile
CID 115591788
5-fluoro-N-(2-methylsulfanylethyl)-2,3-dihydro-1H-inden-1-amine
CID 115706133
5-fluoro-N-octyl-2,3-dihydro-1H-inden-1-amine
CID 116531093
N-[2-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]propanamide
CID 94212219
N-[2-(2,2-difluoroethoxy)ethyl]-5-fluoro-2,3-dihydro-1H-inden-1-amine
CID 103082723
1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438432
N-(cyclohexylmethyl)-5-fluoro-2,3-dihydro-1H-inden-1-amine
CID 116530842
1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618659
5-fluoro-N-[2-(2-methylpropoxy)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 115713623

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea?
The IUPAC name of 2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea (CID 116531124) is 2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea.
What is the SMILES notation for 2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea?
The canonical SMILES for 2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea is NC(=O)NCCNC1CCc2cc(F)ccc21.
What is the InChIKey of 2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea?
The InChIKey is PNOVLJZQXSHXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c13-9-2-3-10-8(7-9)1-4-11(10)15-5-6-16-12(14)17/h2-3,7,11,15H,1,4-6H2,(H3,14,16,17).
What are the key properties of 2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea?
2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea has a molecular weight of 237.28 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea is sourced from PubChem (CID 116531124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).