(2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one

C9H12F3NO3 — CID 86324690

IUPAC(2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)7(5-13(15)16)6-3-1-2-4-8(6)14/h6-7H,1-5H2/t6-,7+/m0/s1
InChIKeyOIKQDKNGGZIECX-NKWVEPMBSA-N
MW239.19 g/mol
LogP2.20
Rot. Bonds3

About (2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one

(2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one (PubChem CID 86324690) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is (2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one
PubChem CID86324690
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name(2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)7(5-13(15)16)6-3-1-2-4-8(6)14/h6-7H,1-5H2/t6-,7+/m0/s1
InChIKeyOIKQDKNGGZIECX-NKWVEPMBSA-N
XLogP2.20
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 52.20
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'}

Analyze (2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one
CID 58991548
(2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one
CID 102267074
(2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one
CID 135009691
(2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one
CID 100981524
(2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one
CID 101439579
(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
CID 11594291
(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one
CID 71422179
(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
CID 102034821
(2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one
CID 71560885
2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one
CID 10444650
(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one
CID 21245993

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one (CID 86324690) is (2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of (2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one?
The InChIKey is OIKQDKNGGZIECX-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H12F3NO3/c10-9(11,12)7(5-13(15)16)6-3-1-2-4-8(6)14/h6-7H,1-5H2/t6-,7+/m0/s1.
What are the key properties of (2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one?
(2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one has a molecular weight of 239.19 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 86324690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).