(2S)-2-(5-chloro-2-nitrophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

C13H9ClF3NO3 — CID 56837885

IUPAC(2S)-2-(5-chloro-2-nitrophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESO=[N+]([O-])c1ccc(Cl)cc1[C@@](O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C13H9ClF3NO3/c14-9-3-4-11(18(20)21)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8,19H,1-2H2/t12-/m0/s1
InChIKeyNWMOZNXNNQBPAU-LBPRGKRZSA-N
MW319.67 g/mol
LogP3.41
Rot. Bonds2

About (2S)-2-(5-chloro-2-nitrophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

(2S)-2-(5-chloro-2-nitrophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 56837885) has the molecular formula C13H9ClF3NO3 and a molecular weight of 319.67 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-nitrophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name(2S)-2-(5-chloro-2-nitrophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID56837885
Molecular FormulaC13H9ClF3NO3
Molecular Weight319.67 g/mol
Exact Mass319.02
IUPAC Name(2S)-2-(5-chloro-2-nitrophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESO=[N+]([O-])c1ccc(Cl)cc1[C@@](O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C13H9ClF3NO3/c14-9-3-4-11(18(20)21)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8,19H,1-2H2/t12-/m0/s1
InChIKeyNWMOZNXNNQBPAU-LBPRGKRZSA-N
XLogP3.41
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 56837884
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CID 54068872
6-Amino-3-chloro-alpha-butyl-alpha-(trifluoromethyl)benzyl alcohol
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2-(2-Amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol
CID 54231541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-nitrophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of (2S)-2-(5-chloro-2-nitrophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (CID 56837885) is (2S)-2-(5-chloro-2-nitrophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for (2S)-2-(5-chloro-2-nitrophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for (2S)-2-(5-chloro-2-nitrophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is O=[N+]([O-])c1ccc(Cl)cc1[C@@](O)(C#CC1CC1)C(F)(F)F.
What is the InChIKey of (2S)-2-(5-chloro-2-nitrophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is NWMOZNXNNQBPAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H9ClF3NO3/c14-9-3-4-11(18(20)21)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8,19H,1-2H2/t12-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-2-nitrophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
(2S)-2-(5-chloro-2-nitrophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 319.67 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-2-nitrophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 56837885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).