N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

C16H20F3N3O3 — CID 99776123

IUPACN-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESNC[C@H]1CCCC[C@@H]1NC(=O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20F3N3O3/c17-16(18,19)12-6-5-10(14(8-12)22(24)25)7-15(23)21-13-4-2-1-3-11(13)9-20/h5-6,8,11,13H,1-4,7,9,20H2,(H,21,23)/t11-,13+/m1/s1
InChIKeyGYPUTTODMIKSDW-YPMHNXCESA-N
MW359.35 g/mol
LogP2.79
Rot. Bonds5

About N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 99776123) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID99776123
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC NameN-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESNC[C@H]1CCCC[C@@H]1NC(=O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20F3N3O3/c17-16(18,19)12-6-5-10(14(8-12)22(24)25)7-15(23)21-13-4-2-1-3-11(13)9-20/h5-6,8,11,13H,1-4,7,9,20H2,(H,21,23)/t11-,13+/m1/s1
InChIKeyGYPUTTODMIKSDW-YPMHNXCESA-N
XLogP2.79
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
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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Related Compounds

N-[2-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119611009
N-[2-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 119611391
trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide
CID 96510518
N-[2-(aminomethyl)cyclohexyl]-2-(3-nitrophenyl)acetamide
CID 115737499
N-[2-(aminomethyl)cyclohexyl]-2-(3-nitrophenyl)acetamide;hydrochloride
CID 119610894
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 22100123
N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride
CID 119609788
N-[2-(aminomethyl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]butanamide
CID 119603353
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 25421348
N-[2-(aminomethyl)cyclohexyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide;hydrochloride
CID 119612221

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (CID 99776123) is N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is NC[C@H]1CCCC[C@@H]1NC(=O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GYPUTTODMIKSDW-YPMHNXCESA-N. The full InChI is InChI=1S/C16H20F3N3O3/c17-16(18,19)12-6-5-10(14(8-12)22(24)25)7-15(23)21-13-4-2-1-3-11(13)9-20/h5-6,8,11,13H,1-4,7,9,20H2,(H,21,23)/t11-,13+/m1/s1.
What are the key properties of N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 359.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 99776123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).