N-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide

C13H17F3N2O — CID 115474667

IUPACN-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1CNCCCC(F)(F)F
InChIInChI=1S/C13H17F3N2O/c1-10(19)18-12-6-3-2-5-11(12)9-17-8-4-7-13(14,15)16/h2-3,5-6,17H,4,7-9H2,1H3,(H,18,19)
InChIKeyPYZJLCQMFTWHEC-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.08
Rot. Bonds6

About N-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide

N-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide (PubChem CID 115474667) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is N-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide
PubChem CID115474667
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC NameN-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1CNCCCC(F)(F)F
InChIInChI=1S/C13H17F3N2O/c1-10(19)18-12-6-3-2-5-11(12)9-17-8-4-7-13(14,15)16/h2-3,5-6,17H,4,7-9H2,1H3,(H,18,19)
InChIKeyPYZJLCQMFTWHEC-UHFFFAOYSA-N
XLogP3.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.08
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

N-[2-[[3-(dimethylamino)propylamino]methyl]phenyl]acetamide
CID 66385636
N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113326356
methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate
CID 115518116
N-[2-[(3-ethenoxypropylamino)methyl]phenyl]acetamide
CID 66385443
2-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491381
N-[2-[(tert-butylamino)methyl]phenyl]acetamide
CID 66385215
4,4,4-trifluoro-N-[2-(methylaminomethyl)phenyl]butanamide;hydrochloride
CID 119437962
N-[2-[[2-(dimethylsulfamoyl)ethylamino]methyl]phenyl]acetamide
CID 106335613
N-[2-[(2-ethylanilino)methyl]phenyl]acetamide
CID 66385432
N-[2-[(thiophen-2-ylmethylamino)methyl]phenyl]acetamide
CID 66290268
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995
2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128895

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide?
The IUPAC name of N-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide (CID 115474667) is N-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide?
The canonical SMILES for N-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide is CC(=O)Nc1ccccc1CNCCCC(F)(F)F.
What is the InChIKey of N-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide?
The InChIKey is PYZJLCQMFTWHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-10(19)18-12-6-3-2-5-11(12)9-17-8-4-7-13(14,15)16/h2-3,5-6,17H,4,7-9H2,1H3,(H,18,19).
What are the key properties of N-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide?
N-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide has a molecular weight of 274.29 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide is sourced from PubChem (CID 115474667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).