(6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol

C14H17F3N2O2 — CID 174810776

IUPAC(6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol
SMILESO[C@H]1CC2CN(c3ccc(OCC(F)(F)F)cc3)CN2C1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)8-21-13-3-1-10(2-4-13)18-6-11-5-12(20)7-19(11)9-18/h1-4,11-12,20H,5-9H2/t11?,12-/m0/s1
InChIKeyKKXHSEKUCOCQAN-KIYNQFGBSA-N
MW302.30 g/mol
LogP1.84
Rot. Bonds3

About (6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol

(6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol (PubChem CID 174810776) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is (6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol.

Molecular Properties

Compound Name(6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol
PubChem CID174810776
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name(6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol
SMILESO[C@H]1CC2CN(c3ccc(OCC(F)(F)F)cc3)CN2C1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)8-21-13-3-1-10(2-4-13)18-6-11-5-12(20)7-19(11)9-18/h1-4,11-12,20H,5-9H2/t11?,12-/m0/s1
InChIKeyKKXHSEKUCOCQAN-KIYNQFGBSA-N
XLogP1.84
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]cyclobutan-1-ol
CID 81415122
4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde
CID 143766600
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
2,2-dimethyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]cyclobutan-1-ol
CID 81415968
4-[[(1S,4S)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
CID 46899049
acetylene;1,4-bis(2,2,2-trifluoroethoxy)benzene;ethane
CID 143388365
8-[4-(2,2,2-trifluoroethoxy)phenyl]-2-oxa-8-azadispiro[2.2.46.23]dodecane
CID 141308716
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 171942646
4-[[4-(2,2,2-trifluoroethoxy)phenyl]diazenyl]phenol
CID 136880814
CID 89284542
CID 89284542
1-(4-methylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-carboxamide
CID 18209545
N-cyclopropyl-4-(2,2,2-trifluoroethoxy)aniline
CID 103438948

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol?
The IUPAC name of (6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol (CID 174810776) is (6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol.
What is the SMILES notation for (6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol?
The canonical SMILES for (6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol is O[C@H]1CC2CN(c3ccc(OCC(F)(F)F)cc3)CN2C1.
What is the InChIKey of (6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol?
The InChIKey is KKXHSEKUCOCQAN-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)8-21-13-3-1-10(2-4-13)18-6-11-5-12(20)7-19(11)9-18/h1-4,11-12,20H,5-9H2/t11?,12-/m0/s1.
What are the key properties of (6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol?
(6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol has a molecular weight of 302.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-6-ol is sourced from PubChem (CID 174810776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).