5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

C16H18ClF3N2O2 — CID 155295327

IUPAC5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESC[C@@H](Oc1cccc(Cl)c1C1CCC2NC(=O)NC2C1)C(F)(F)F
InChIInChI=1S/C16H18ClF3N2O2/c1-8(16(18,19)20)24-13-4-2-3-10(17)14(13)9-5-6-11-12(7-9)22-15(23)21-11/h2-4,8-9,11-12H,5-7H2,1H3,(H2,21,22,23)/t8-,9?,11?,12?/m1/s1
InChIKeyIGSMVKQOSJSOSI-NVGMAVIKSA-N
MW362.78 g/mol
LogP3.99
Rot. Bonds3

About 5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (PubChem CID 155295327) has the molecular formula C16H18ClF3N2O2 and a molecular weight of 362.78 g/mol. Its IUPAC name is 5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
PubChem CID155295327
Molecular FormulaC16H18ClF3N2O2
Molecular Weight362.78 g/mol
Exact Mass362.10
IUPAC Name5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESC[C@@H](Oc1cccc(Cl)c1C1CCC2NC(=O)NC2C1)C(F)(F)F
InChIInChI=1S/C16H18ClF3N2O2/c1-8(16(18,19)20)24-13-4-2-3-10(17)14(13)9-5-6-11-12(7-9)22-15(23)21-11/h2-4,8-9,11-12H,5-7H2,1H3,(H2,21,22,23)/t8-,9?,11?,12?/m1/s1
InChIKeyIGSMVKQOSJSOSI-NVGMAVIKSA-N
XLogP3.99
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The IUPAC name of 5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (CID 155295327) is 5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is C[C@@H](Oc1cccc(Cl)c1C1CCC2NC(=O)NC2C1)C(F)(F)F.
What is the InChIKey of 5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The InChIKey is IGSMVKQOSJSOSI-NVGMAVIKSA-N. The full InChI is InChI=1S/C16H18ClF3N2O2/c1-8(16(18,19)20)24-13-4-2-3-10(17)14(13)9-5-6-11-12(7-9)22-15(23)21-11/h2-4,8-9,11-12H,5-7H2,1H3,(H2,21,22,23)/t8-,9?,11?,12?/m1/s1.
What are the key properties of 5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one has a molecular weight of 362.78 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is sourced from PubChem (CID 155295327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).