1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea

C16H19F3N2O2 — CID 170133869

IUPAC1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESO=C(NC1CC2CC1C2)N[C@@H](CO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)12-3-1-2-10(7-12)14(8-22)21-15(23)20-13-6-9-4-11(13)5-9/h1-3,7,9,11,13-14,22H,4-6,8H2,(H2,20,21,23)/t9?,11?,13?,14-/m0/s1
InChIKeyUAFRMSMWMRJNEJ-DASMHPDHSA-N
MW328.33 g/mol
LogP2.84
Rot. Bonds4

About 1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea

1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 170133869) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID170133869
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESO=C(NC1CC2CC1C2)N[C@@H](CO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)12-3-1-2-10(7-12)14(8-22)21-15(23)20-13-6-9-4-11(13)5-9/h1-3,7,9,11,13-14,22H,4-6,8H2,(H2,20,21,23)/t9?,11?,13?,14-/m0/s1
InChIKeyUAFRMSMWMRJNEJ-DASMHPDHSA-N
XLogP2.84
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea with MolForge

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Related Compounds

1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 162524368
1-(3-chloro-2-fluorophenyl)-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 166264320
N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide
CID 159006341
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2-methylcyclopropyl)urea
CID 111108610
N-(2-bicyclo[2.2.1]heptanyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 133190091
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 125058906
4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide
CID 166520343
1-[2-(3-fluorophenyl)cyclopropyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 60595790
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 111455621
N-[(2S)-2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124589498
N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 122155992
N-[(2R)-2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124589497

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 170133869) is 1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea is O=C(NC1CC2CC1C2)N[C@@H](CO)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is UAFRMSMWMRJNEJ-DASMHPDHSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c17-16(18,19)12-3-1-2-10(7-12)14(8-22)21-15(23)20-13-6-9-4-11(13)5-9/h1-3,7,9,11,13-14,22H,4-6,8H2,(H2,20,21,23)/t9?,11?,13?,14-/m0/s1.
What are the key properties of 1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 328.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 170133869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).