1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea

C15H16F4N2O2 — CID 166520253

IUPAC1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea
SMILESO=C(NCc1cccc(OC(F)(F)F)c1F)NC1CC2(CC2)C1
InChIInChI=1S/C15H16F4N2O2/c16-12-9(2-1-3-11(12)23-15(17,18)19)8-20-13(22)21-10-6-14(7-10)4-5-14/h1-3,10H,4-8H2,(H2,20,21,22)
InChIKeyUBNIQAZOIKKDDH-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.47
Rot. Bonds4

About 1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea

1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea (PubChem CID 166520253) has the molecular formula C15H16F4N2O2 and a molecular weight of 332.30 g/mol. Its IUPAC name is 1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea.

Molecular Properties

Compound Name1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea
PubChem CID166520253
Molecular FormulaC15H16F4N2O2
Molecular Weight332.30 g/mol
Exact Mass332.11
IUPAC Name1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea
SMILESO=C(NCc1cccc(OC(F)(F)F)c1F)NC1CC2(CC2)C1
InChIInChI=1S/C15H16F4N2O2/c16-12-9(2-1-3-11(12)23-15(17,18)19)8-20-13(22)21-10-6-14(7-10)4-5-14/h1-3,10H,4-8H2,(H2,20,21,22)
InChIKeyUBNIQAZOIKKDDH-UHFFFAOYSA-N
XLogP3.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 166180379
1-(2-hydroxycyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 110933206
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 52595761
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520386
1-(1-bicyclo[4.1.0]heptanylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 166351575
1-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 146134402
N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-2-methyl-6-(2-oxopropyl)pyridine-4-carboxamide
CID 158165691
2-bromo-2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 114327416
1-[(5-fluoro-2-methylphenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3594769
1-amino-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119275621
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 4995803

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea?
The IUPAC name of 1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea (CID 166520253) is 1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea.
What is the SMILES notation for 1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea?
The canonical SMILES for 1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea is O=C(NCc1cccc(OC(F)(F)F)c1F)NC1CC2(CC2)C1.
What is the InChIKey of 1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea?
The InChIKey is UBNIQAZOIKKDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N2O2/c16-12-9(2-1-3-11(12)23-15(17,18)19)8-20-13(22)21-10-6-14(7-10)4-5-14/h1-3,10H,4-8H2,(H2,20,21,22).
What are the key properties of 1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea?
1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea has a molecular weight of 332.30 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea is sourced from PubChem (CID 166520253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).