trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol

C12H12F3NO4 — CID 102735560

IUPACtrans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1O[C@@H]1CCC[C@H]1O
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)7-4-5-10(8(6-7)16(18)19)20-11-3-1-2-9(11)17/h4-6,9,11,17H,1-3H2/t9-,11-/m1/s1
InChIKeyNSTMSFUQDXEIOE-MWLCHTKSSA-N
MW291.22 g/mol
LogP2.91
Rot. Bonds3

About trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol

trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol (PubChem CID 102735560) has the molecular formula C12H12F3NO4 and a molecular weight of 291.22 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol
PubChem CID102735560
Molecular FormulaC12H12F3NO4
Molecular Weight291.22 g/mol
Exact Mass291.07
IUPAC Nametrans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1O[C@@H]1CCC[C@H]1O
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)7-4-5-10(8(6-7)16(18)19)20-11-3-1-2-9(11)17/h4-6,9,11,17H,1-3H2/t9-,11-/m1/s1
InChIKeyNSTMSFUQDXEIOE-MWLCHTKSSA-N
XLogP2.91
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxy-2-nitrophenoxy)cyclopentan-1-ol
CID 60879534
2-[4-(hydroxymethyl)-2-nitrophenoxy]cyclopentan-1-ol
CID 60884404
2-(4,5-dichloro-2-nitrophenoxy)cyclopentan-1-ol
CID 107501246
2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one
CID 104673520
2-(4-methoxy-3-nitrophenoxy)cyclopentan-1-ol
CID 103202112
2-(4-nitronaphthalen-1-yl)oxycyclopentan-1-ol
CID 63690282
trans-(1S,2S)-2-(2,4-dimethyl-5-nitrophenoxy)cyclopentan-1-ol
CID 114088176
2-[4-(trifluoromethyl)phenoxy]cyclopentan-1-ol
CID 60880462
2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 22100123
N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine
CID 82000897
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 82007824
2-(2-fluoro-5-methyl-4-nitrophenoxy)cyclohexan-1-ol
CID 114417732

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol (CID 102735560) is trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1O[C@@H]1CCC[C@H]1O.
What is the InChIKey of trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol?
The InChIKey is NSTMSFUQDXEIOE-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H12F3NO4/c13-12(14,15)7-4-5-10(8(6-7)16(18)19)20-11-3-1-2-9(11)17/h4-6,9,11,17H,1-3H2/t9-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol?
trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol has a molecular weight of 291.22 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol is sourced from PubChem (CID 102735560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).