N-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide

C17H23F3N2O — CID 113225311

IUPACN-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cccc(CNCCC2CCCCC2)c1)C(F)(F)F
InChIInChI=1S/C17H23F3N2O/c18-17(19,20)16(23)22-15-8-4-7-14(11-15)12-21-10-9-13-5-2-1-3-6-13/h4,7-8,11,13,21H,1-3,5-6,9-10,12H2,(H,22,23)
InChIKeyHWDGYNLGCLOTFR-UHFFFAOYSA-N
MW328.38 g/mol
LogP4.25
Rot. Bonds6

About N-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide

N-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 113225311) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is N-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID113225311
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC NameN-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cccc(CNCCC2CCCCC2)c1)C(F)(F)F
InChIInChI=1S/C17H23F3N2O/c18-17(19,20)16(23)22-15-8-4-7-14(11-15)12-21-10-9-13-5-2-1-3-6-13/h4,7-8,11,13,21H,1-3,5-6,9-10,12H2,(H,22,23)
InChIKeyHWDGYNLGCLOTFR-UHFFFAOYSA-N
XLogP4.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-cyclohexylethylamino)methyl]-N-methylaniline
CID 115212292
3-[(2-cyclohexylethylamino)methyl]phenol
CID 60752412
N-[3-[(2,2-dimethylpropylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 61167213
1-[3-(aminomethyl)phenyl]-3-(2-cyclohexylethyl)urea
CID 60916116
2,2,2-trifluoro-N-[3-[(2-methylprop-2-enylamino)methyl]phenyl]acetamide
CID 114615567
N-[3-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 65312736
N-[3-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 60999621
2-cyclobutyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 107104561
2-cyclopentyl-N-[[3-(difluoromethyl)phenyl]methyl]ethanamine
CID 113328709
N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]cyclopentanecarboxamide
CID 108933365
N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]propanamide
CID 108934568
N-[4-[[(2-cyclohexylacetyl)amino]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 108933910

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide (CID 113225311) is N-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide is O=C(Nc1cccc(CNCCC2CCCCC2)c1)C(F)(F)F.
What is the InChIKey of N-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is HWDGYNLGCLOTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O/c18-17(19,20)16(23)22-15-8-4-7-14(11-15)12-21-10-9-13-5-2-1-3-6-13/h4,7-8,11,13,21H,1-3,5-6,9-10,12H2,(H,22,23).
What are the key properties of N-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide?
N-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 328.38 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 113225311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).