3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine

C12H17F3N2 — CID 113326394

IUPAC3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine
SMILESCN(C)c1cccc(NCCCC(F)(F)F)c1
InChIInChI=1S/C12H17F3N2/c1-17(2)11-6-3-5-10(9-11)16-8-4-7-12(13,14)15/h3,5-6,9,16H,4,7-8H2,1-2H3
InChIKeyZCQWRQYZTCWMDI-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.51
Rot. Bonds5

About 3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine

3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine (PubChem CID 113326394) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine
PubChem CID113326394
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine
SMILESCN(C)c1cccc(NCCCC(F)(F)F)c1
InChIInChI=1S/C12H17F3N2/c1-17(2)11-6-3-5-10(9-11)16-8-4-7-12(13,14)15/h3,5-6,9,16H,4,7-8H2,1-2H3
InChIKeyZCQWRQYZTCWMDI-UHFFFAOYSA-N
XLogP3.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513477
3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline
CID 113326329
3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine
CID 104807429
1-N-[2-(3-methoxypropoxy)ethyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 103179316
1-N-(3-imidazol-1-ylpropyl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82539232
methyl 3-[3-(dimethylamino)anilino]propanoate
CID 80504001
3-N,3-N-dimethyl-1-N-(2-phenoxyethyl)benzene-1,3-diamine
CID 115377712
1-N-[[4-(dimethylamino)phenyl]methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82538778
4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
CID 115513702
1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 107899162
3-N,3-N-dimethyl-1-N-(3-methyl-2-propan-2-ylbutyl)benzene-1,3-diamine
CID 114281857
3-N,3-N-dimethyl-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine
CID 115377786

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine?
The IUPAC name of 3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine (CID 113326394) is 3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine is CN(C)c1cccc(NCCCC(F)(F)F)c1.
What is the InChIKey of 3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine?
The InChIKey is ZCQWRQYZTCWMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-17(2)11-6-3-5-10(9-11)16-8-4-7-12(13,14)15/h3,5-6,9,16H,4,7-8H2,1-2H3.
What are the key properties of 3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine?
3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine has a molecular weight of 246.28 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine is sourced from PubChem (CID 113326394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).