4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine

C14H21F3N2 — CID 115513702

IUPAC4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCCCC(F)(F)F)cc1
InChIInChI=1S/C14H21F3N2/c1-3-19(4-2)13-8-6-12(7-9-13)18-11-5-10-14(15,16)17/h6-9,18H,3-5,10-11H2,1-2H3
InChIKeyYWZXYRIITOUDRK-UHFFFAOYSA-N
MW274.33 g/mol
LogP4.29
Rot. Bonds7

About 4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine

4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine (PubChem CID 115513702) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
PubChem CID115513702
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCCCC(F)(F)F)cc1
InChIInChI=1S/C14H21F3N2/c1-3-19(4-2)13-8-6-12(7-9-13)18-11-5-10-14(15,16)17/h6-9,18H,3-5,10-11H2,1-2H3
InChIKeyYWZXYRIITOUDRK-UHFFFAOYSA-N
XLogP4.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N,4-N-diethyl-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine
CID 43680115
2-[4-(diethylamino)anilino]ethanethiol
CID 83962996
5-[4-(diethylamino)anilino]pentanoic acid
CID 63180274
1-N-(2,2-dimethylpropyl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 54796313
4-N,4-N-diethyl-1-N-(2-ethylsulfonylethyl)benzene-1,4-diamine
CID 55158057
3-[4-(diethylamino)anilino]propanenitrile
CID 39261332
3-[4-(diethylamino)anilino]-2,2-dimethylpropan-1-ol
CID 81414604
4-[4-(diethylamino)anilino]-N'-hydroxybutanimidamide
CID 77031382
4-phenyl-N-(4,4,4-trifluorobutyl)aniline
CID 115513665
4-N,4-N-diethyl-1-N-(2-phenylethyl)benzene-1,4-diamine
CID 39367289
N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline
CID 59357333
4-N,4-N-diethyl-1-N-[2-(3-methoxypropoxy)ethyl]benzene-1,4-diamine
CID 103178991

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine (CID 115513702) is 4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine is CCN(CC)c1ccc(NCCCC(F)(F)F)cc1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine?
The InChIKey is YWZXYRIITOUDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2/c1-3-19(4-2)13-8-6-12(7-9-13)18-11-5-10-14(15,16)17/h6-9,18H,3-5,10-11H2,1-2H3.
What are the key properties of 4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine?
4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine has a molecular weight of 274.33 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine is sourced from PubChem (CID 115513702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).