1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea

C17H21F3N2O2 — CID 98220666

IUPAC1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
SMILESO=C(Nc1ccccc1CC(F)(F)F)N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1CO
InChIInChI=1S/C17H21F3N2O2/c18-17(19,20)8-12-3-1-2-4-14(12)21-16(24)22-15-11-6-5-10(7-11)13(15)9-23/h1-4,10-11,13,15,23H,5-9H2,(H2,21,22,24)/t10-,11-,13-,15-/m0/s1
InChIKeyMKYCQDARIOSMJE-UHXUCMFUSA-N
MW342.36 g/mol
LogP3.32
Rot. Bonds4

About 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea

1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea (PubChem CID 98220666) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
PubChem CID98220666
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
SMILESO=C(Nc1ccccc1CC(F)(F)F)N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1CO
InChIInChI=1S/C17H21F3N2O2/c18-17(19,20)8-12-3-1-2-4-14(12)21-16(24)22-15-11-6-5-10(7-11)13(15)9-23/h1-4,10-11,13,15,23H,5-9H2,(H2,21,22,24)/t10-,11-,13-,15-/m0/s1
InChIKeyMKYCQDARIOSMJE-UHXUCMFUSA-N
XLogP3.32
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea?
The IUPAC name of 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea (CID 98220666) is 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea?
The canonical SMILES for 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea is O=C(Nc1ccccc1CC(F)(F)F)N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1CO.
What is the InChIKey of 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea?
The InChIKey is MKYCQDARIOSMJE-UHXUCMFUSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c18-17(19,20)8-12-3-1-2-4-14(12)21-16(24)22-15-11-6-5-10(7-11)13(15)9-23/h1-4,10-11,13,15,23H,5-9H2,(H2,21,22,24)/t10-,11-,13-,15-/m0/s1.
What are the key properties of 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea?
1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea has a molecular weight of 342.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea is sourced from PubChem (CID 98220666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).