N-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine

C12H15F3N2O2S — CID 60811697

IUPACN-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESO=[N+]([O-])c1cc(CNC2CCCC(C(F)(F)F)C2)cs1
InChIInChI=1S/C12H15F3N2O2S/c13-12(14,15)9-2-1-3-10(5-9)16-6-8-4-11(17(18)19)20-7-8/h4,7,9-10,16H,1-3,5-6H2
InChIKeyMOCWAMHBADSFCI-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.87
Rot. Bonds4

About N-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine

N-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 60811697) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID60811697
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESO=[N+]([O-])c1cc(CNC2CCCC(C(F)(F)F)C2)cs1
InChIInChI=1S/C12H15F3N2O2S/c13-12(14,15)9-2-1-3-10(5-9)16-6-8-4-11(17(18)19)20-7-8/h4,7,9-10,16H,1-3,5-6H2
InChIKeyMOCWAMHBADSFCI-UHFFFAOYSA-N
XLogP3.87
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.87
H-Bond Donors ≤ 51
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

3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine
CID 64742854
N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 43747379
N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 103830677
[3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]phenyl]methanol
CID 102609613
2-cyclohexyl-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 54932019
N-[(5-nitrothiophen-3-yl)methyl]-2-propylcyclopropan-1-amine
CID 103711476
N-[(3-bromo-4-methylphenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 105401359
3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]benzamide
CID 60977331
1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82712072
N-(1,2-oxazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 106415094
3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine
CID 113253068
1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 60811691

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine (CID 60811697) is N-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine is O=[N+]([O-])c1cc(CNC2CCCC(C(F)(F)F)C2)cs1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is MOCWAMHBADSFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c13-12(14,15)9-2-1-3-10(5-9)16-6-8-4-11(17(18)19)20-7-8/h4,7,9-10,16H,1-3,5-6H2.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
N-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 308.33 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 60811697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).