1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea

C18H22ClF3N2O2 — CID 166520346

IUPAC1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
SMILESCC(NC(=O)NC1CC2(CCC2)C1)c1cc(OCC(F)(F)F)ccc1Cl
InChIInChI=1S/C18H22ClF3N2O2/c1-11(23-16(25)24-12-8-17(9-12)5-2-6-17)14-7-13(3-4-15(14)19)26-10-18(20,21)22/h3-4,7,11-12H,2,5-6,8-10H2,1H3,(H2,23,24,25)
InChIKeyOGQKYLNCEFOKGO-UHFFFAOYSA-N
MW390.83 g/mol
LogP4.97
Rot. Bonds5

About 1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea

1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea (PubChem CID 166520346) has the molecular formula C18H22ClF3N2O2 and a molecular weight of 390.83 g/mol. Its IUPAC name is 1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea.

Molecular Properties

Compound Name1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
PubChem CID166520346
Molecular FormulaC18H22ClF3N2O2
Molecular Weight390.83 g/mol
Exact Mass390.13
IUPAC Name1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
SMILESCC(NC(=O)NC1CC2(CCC2)C1)c1cc(OCC(F)(F)F)ccc1Cl
InChIInChI=1S/C18H22ClF3N2O2/c1-11(23-16(25)24-12-8-17(9-12)5-2-6-17)14-7-13(3-4-15(14)19)26-10-18(20,21)22/h3-4,7,11-12H,2,5-6,8-10H2,1H3,(H2,23,24,25)
InChIKeyOGQKYLNCEFOKGO-UHFFFAOYSA-N
XLogP4.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520359
1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea
CID 166520284
1-cyclopentyl-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 42928160
1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 166520313
1-amino-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]cyclohexane-1-carboxamide
CID 119303272
methane;N-propan-2-yl-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 158681446
1-amino-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119748696
1-(4-ethoxyphenyl)-3-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]urea
CID 60586866
2,2,2-trifluoroethyl N-[1-(2-chlorophenyl)ethyl]carbamate
CID 65173391
2-(cyclopropylmethylamino)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride
CID 119748722
2-chloro-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 118497793
2-(4-chloro-3-fluorophenoxy)-N-[7-(2-cyclobutyloxyacetyl)-7-azaspiro[3.5]nonan-2-yl]acetamide
CID 139517484

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea?
The IUPAC name of 1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea (CID 166520346) is 1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea.
What is the SMILES notation for 1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea?
The canonical SMILES for 1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea is CC(NC(=O)NC1CC2(CCC2)C1)c1cc(OCC(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea?
The InChIKey is OGQKYLNCEFOKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N2O2/c1-11(23-16(25)24-12-8-17(9-12)5-2-6-17)14-7-13(3-4-15(14)19)26-10-18(20,21)22/h3-4,7,11-12H,2,5-6,8-10H2,1H3,(H2,23,24,25).
What are the key properties of 1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea?
1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea has a molecular weight of 390.83 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea is sourced from PubChem (CID 166520346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).