(2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one

C15H16F3NO3 — CID 102267074

IUPAC(2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@H](C[N+](=O)[O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO3/c16-15(17,18)11-5-3-4-10(8-11)13(9-19(21)22)12-6-1-2-7-14(12)20/h3-5,8,12-13H,1-2,6-7,9H2/t12-,13+/m0/s1
InChIKeyMNVFKFVUDOJWTE-QWHCGFSZSA-N
MW315.29 g/mol
LogP3.83
Rot. Bonds4

About (2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one

(2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one (PubChem CID 102267074) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one
PubChem CID102267074
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name(2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@H](C[N+](=O)[O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO3/c16-15(17,18)11-5-3-4-10(8-11)13(9-19(21)22)12-6-1-2-7-14(12)20/h3-5,8,12-13H,1-2,6-7,9H2/t12-,13+/m0/s1
InChIKeyMNVFKFVUDOJWTE-QWHCGFSZSA-N
XLogP3.83
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.83
H-Bond Donors ≤ 50
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'}

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Related Compounds

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CID 100981524
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CID 101439579
2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 68646447
(2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one
CID 86324690
3-[(1S)-2-nitro-1-phenylethyl]oxan-4-one
CID 174227471
(2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one
CID 53348860
(2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one
CID 146163495
(2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one
CID 71560885
7-(2-nitro-1-phenylethyl)azepan-2-one
CID 18800729
(2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one
CID 102075036
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380
2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one
CID 115478145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one (CID 102267074) is (2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@H](C[N+](=O)[O-])c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one?
The InChIKey is MNVFKFVUDOJWTE-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H16F3NO3/c16-15(17,18)11-5-3-4-10(8-11)13(9-19(21)22)12-6-1-2-7-14(12)20/h3-5,8,12-13H,1-2,6-7,9H2/t12-,13+/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one?
(2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one has a molecular weight of 315.29 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one is sourced from PubChem (CID 102267074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).