1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea

C17H20BrF3N2O — CID 166520285

IUPAC1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
SMILESC[C@H](NC(=O)NC1CC2(CCC2)C1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C17H20BrF3N2O/c1-10(13-7-11(17(19,20)21)3-4-14(13)18)22-15(24)23-12-8-16(9-12)5-2-6-16/h3-4,7,10,12H,2,5-6,8-9H2,1H3,(H2,22,23,24)/t10-/m0/s1
InChIKeyWWEAPPSNSHPAAT-JTQLQIEISA-N
MW405.26 g/mol
LogP5.16
Rot. Bonds3

About 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea

1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea (PubChem CID 166520285) has the molecular formula C17H20BrF3N2O and a molecular weight of 405.26 g/mol. Its IUPAC name is 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea.

Molecular Properties

Compound Name1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
PubChem CID166520285
Molecular FormulaC17H20BrF3N2O
Molecular Weight405.26 g/mol
Exact Mass404.07
IUPAC Name1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
SMILESC[C@H](NC(=O)NC1CC2(CCC2)C1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C17H20BrF3N2O/c1-10(13-7-11(17(19,20)21)3-4-14(13)18)22-15(24)23-12-8-16(9-12)5-2-6-16/h3-4,7,10,12H,2,5-6,8-9H2,1H3,(H2,22,23,24)/t10-/m0/s1
InChIKeyWWEAPPSNSHPAAT-JTQLQIEISA-N
XLogP5.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.26
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 166520313
1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520346
1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520249
4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide
CID 166520343
1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520359
1-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyclobutyl-N-methylmethanamine
CID 105049563
1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
CID 167890837
(2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
CID 167970384
1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea
CID 166520292
(1S,2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyclopentylethanol
CID 171263148
methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171865308
3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
CID 167795345

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea?
The IUPAC name of 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea (CID 166520285) is 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea.
What is the SMILES notation for 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea?
The canonical SMILES for 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea is C[C@H](NC(=O)NC1CC2(CCC2)C1)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea?
The InChIKey is WWEAPPSNSHPAAT-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20BrF3N2O/c1-10(13-7-11(17(19,20)21)3-4-14(13)18)22-15(24)23-12-8-16(9-12)5-2-6-16/h3-4,7,10,12H,2,5-6,8-9H2,1H3,(H2,22,23,24)/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea?
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea has a molecular weight of 405.26 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea is sourced from PubChem (CID 166520285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).