(3R,4R,5R)-4-nitro-3-thiophen-2-yl-5-[2-(trifluoromethyl)phenyl]cyclohexan-1-one

C17H14F3NO3S — CID 101173147

IUPAC(3R,4R,5R)-4-nitro-3-thiophen-2-yl-5-[2-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESO=C1C[C@H](c2ccccc2C(F)(F)F)[C@@H]([N+](=O)[O-])[C@H](c2cccs2)C1
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)14-5-2-1-4-11(14)12-8-10(22)9-13(16(12)21(23)24)15-6-3-7-25-15/h1-7,12-13,16H,8-9H2/t12-,13+,16-/m1/s1
InChIKeyLUKZDRPRCTUHHK-DVOMOZLQSA-N
MW369.36 g/mol
LogP4.64
Rot. Bonds3

About (3R,4R,5R)-4-nitro-3-thiophen-2-yl-5-[2-(trifluoromethyl)phenyl]cyclohexan-1-one

(3R,4R,5R)-4-nitro-3-thiophen-2-yl-5-[2-(trifluoromethyl)phenyl]cyclohexan-1-one (PubChem CID 101173147) has the molecular formula C17H14F3NO3S and a molecular weight of 369.36 g/mol. Its IUPAC name is (3R,4R,5R)-4-nitro-3-thiophen-2-yl-5-[2-(trifluoromethyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3R,4R,5R)-4-nitro-3-thiophen-2-yl-5-[2-(trifluoromethyl)phenyl]cyclohexan-1-one
PubChem CID101173147
Molecular FormulaC17H14F3NO3S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Name(3R,4R,5R)-4-nitro-3-thiophen-2-yl-5-[2-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESO=C1C[C@H](c2ccccc2C(F)(F)F)[C@@H]([N+](=O)[O-])[C@H](c2cccs2)C1
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)14-5-2-1-4-11(14)12-8-10(22)9-13(16(12)21(23)24)15-6-3-7-25-15/h1-7,12-13,16H,8-9H2/t12-,13+,16-/m1/s1
InChIKeyLUKZDRPRCTUHHK-DVOMOZLQSA-N
XLogP4.64
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 54.64
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4-nitro-3-thiophen-2-yl-5-[2-(trifluoromethyl)phenyl]cyclohexan-1-one?
The IUPAC name of (3R,4R,5R)-4-nitro-3-thiophen-2-yl-5-[2-(trifluoromethyl)phenyl]cyclohexan-1-one (CID 101173147) is (3R,4R,5R)-4-nitro-3-thiophen-2-yl-5-[2-(trifluoromethyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for (3R,4R,5R)-4-nitro-3-thiophen-2-yl-5-[2-(trifluoromethyl)phenyl]cyclohexan-1-one?
The canonical SMILES for (3R,4R,5R)-4-nitro-3-thiophen-2-yl-5-[2-(trifluoromethyl)phenyl]cyclohexan-1-one is O=C1C[C@H](c2ccccc2C(F)(F)F)[C@@H]([N+](=O)[O-])[C@H](c2cccs2)C1.
What is the InChIKey of (3R,4R,5R)-4-nitro-3-thiophen-2-yl-5-[2-(trifluoromethyl)phenyl]cyclohexan-1-one?
The InChIKey is LUKZDRPRCTUHHK-DVOMOZLQSA-N. The full InChI is InChI=1S/C17H14F3NO3S/c18-17(19,20)14-5-2-1-4-11(14)12-8-10(22)9-13(16(12)21(23)24)15-6-3-7-25-15/h1-7,12-13,16H,8-9H2/t12-,13+,16-/m1/s1.
What are the key properties of (3R,4R,5R)-4-nitro-3-thiophen-2-yl-5-[2-(trifluoromethyl)phenyl]cyclohexan-1-one?
(3R,4R,5R)-4-nitro-3-thiophen-2-yl-5-[2-(trifluoromethyl)phenyl]cyclohexan-1-one has a molecular weight of 369.36 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-nitro-3-thiophen-2-yl-5-[2-(trifluoromethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 101173147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).