N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline

C13H19F3N2 — CID 79039488

IUPACN,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline
SMILESCN(C)c1ccc(CNCCCC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2/c1-18(2)12-6-4-11(5-7-12)10-17-9-3-8-13(14,15)16/h4-7,17H,3,8-10H2,1-2H3
InChIKeyPCIZYQNNLBJFOS-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.18
Rot. Bonds6

About N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline

N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline (PubChem CID 79039488) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline
PubChem CID79039488
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC NameN,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline
SMILESCN(C)c1ccc(CNCCCC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2/c1-18(2)12-6-4-11(5-7-12)10-17-9-3-8-13(14,15)16/h4-7,17H,3,8-10H2,1-2H3
InChIKeyPCIZYQNNLBJFOS-UHFFFAOYSA-N
XLogP3.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
CID 3029601
N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038802
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride
CID 3029600
N,N-dimethyl-4-[(pentylamino)methyl]aniline;hydrochloride
CID 17290940
4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039248
4-[(3-methoxypropylamino)methyl]-N,N-dimethylaniline;dihydrochloride
CID 17207022
N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline
CID 115629178
4-[[2-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylaniline;dihydrochloride
CID 17123265
4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine
CID 115516568
4-[(2-cyclobutylethylamino)methyl]-N,N-dimethylaniline
CID 115690285
N-[(4-butoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491421
4,4,4-trifluoro-N-(furan-3-ylmethyl)butan-1-amine
CID 79038889

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline (CID 79039488) is N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline is CN(C)c1ccc(CNCCCC(F)(F)F)cc1.
What is the InChIKey of N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline?
The InChIKey is PCIZYQNNLBJFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-18(2)12-6-4-11(5-7-12)10-17-9-3-8-13(14,15)16/h4-7,17H,3,8-10H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline?
N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline has a molecular weight of 260.30 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline is sourced from PubChem (CID 79039488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).