trans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol

C13H16F3N3O3 — CID 166556250

IUPACtrans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol
SMILESNc1c([N+](=O)[O-])cc(CN[C@H]2CCC[C@@H]2O)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)8-4-7(5-10(12(8)17)19(21)22)6-18-9-2-1-3-11(9)20/h4-5,9,11,18,20H,1-3,6,17H2/t9-,11-/m0/s1
InChIKeyJGAQJCBJAKOTLI-ONGXEEELSA-N
MW319.28 g/mol
LogP2.20
Rot. Bonds4

About trans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol

trans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol (PubChem CID 166556250) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol
PubChem CID166556250
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Nametrans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol
SMILESNc1c([N+](=O)[O-])cc(CN[C@H]2CCC[C@@H]2O)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)8-4-7(5-10(12(8)17)19(21)22)6-18-9-2-1-3-11(9)20/h4-5,9,11,18,20H,1-3,6,17H2/t9-,11-/m0/s1
InChIKeyJGAQJCBJAKOTLI-ONGXEEELSA-N
XLogP2.20
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol (CID 166556250) is trans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol is Nc1c([N+](=O)[O-])cc(CN[C@H]2CCC[C@@H]2O)cc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol?
The InChIKey is JGAQJCBJAKOTLI-ONGXEEELSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c14-13(15,16)8-4-7(5-10(12(8)17)19(21)22)6-18-9-2-1-3-11(9)20/h4-5,9,11,18,20H,1-3,6,17H2/t9-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol?
trans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol has a molecular weight of 319.28 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol is sourced from PubChem (CID 166556250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).