1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea

C14H16BrF3N2O3 — CID 97327842

IUPAC1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1Br)[C@@H]1CCCO1
InChIInChI=1S/C14H16BrF3N2O3/c1-8(12-3-2-6-22-12)19-13(21)20-11-5-4-9(7-10(11)15)23-14(16,17)18/h4-5,7-8,12H,2-3,6H2,1H3,(H2,19,20,21)/t8-,12-/m0/s1
InChIKeyBPRJHZSGPITZSU-UFBFGSQYSA-N
MW397.19 g/mol
LogP4.04
Rot. Bonds4

About 1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea

1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea (PubChem CID 97327842) has the molecular formula C14H16BrF3N2O3 and a molecular weight of 397.19 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
PubChem CID97327842
Molecular FormulaC14H16BrF3N2O3
Molecular Weight397.19 g/mol
Exact Mass396.03
IUPAC Name1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1Br)[C@@H]1CCCO1
InChIInChI=1S/C14H16BrF3N2O3/c1-8(12-3-2-6-22-12)19-13(21)20-11-5-4-9(7-10(11)15)23-14(16,17)18/h4-5,7-8,12H,2-3,6H2,1H3,(H2,19,20,21)/t8-,12-/m0/s1
InChIKeyBPRJHZSGPITZSU-UFBFGSQYSA-N
XLogP4.04
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The IUPAC name of 1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea (CID 97327842) is 1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea.
What is the SMILES notation for 1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The canonical SMILES for 1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea is C[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1Br)[C@@H]1CCCO1.
What is the InChIKey of 1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The InChIKey is BPRJHZSGPITZSU-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O3/c1-8(12-3-2-6-22-12)19-13(21)20-11-5-4-9(7-10(11)15)23-14(16,17)18/h4-5,7-8,12H,2-3,6H2,1H3,(H2,19,20,21)/t8-,12-/m0/s1.
What are the key properties of 1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea has a molecular weight of 397.19 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea is sourced from PubChem (CID 97327842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).