3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine

C14H21F3N2O — CID 115378143

IUPAC3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine
SMILESCc1ccc(NCCCOCC(F)(F)F)cc1N(C)C
InChIInChI=1S/C14H21F3N2O/c1-11-5-6-12(9-13(11)19(2)3)18-7-4-8-20-10-14(15,16)17/h5-6,9,18H,4,7-8,10H2,1-3H3
InChIKeyGTVQYHWPSQLXLV-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.44
Rot. Bonds7

About 3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine

3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine (PubChem CID 115378143) has the molecular formula C14H21F3N2O and a molecular weight of 290.33 g/mol. Its IUPAC name is 3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine
PubChem CID115378143
Molecular FormulaC14H21F3N2O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine
SMILESCc1ccc(NCCCOCC(F)(F)F)cc1N(C)C
InChIInChI=1S/C14H21F3N2O/c1-11-5-6-12(9-13(11)19(2)3)18-7-4-8-20-10-14(15,16)17/h5-6,9,18H,4,7-8,10H2,1-3H3
InChIKeyGTVQYHWPSQLXLV-UHFFFAOYSA-N
XLogP3.44
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine?
The IUPAC name of 3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine (CID 115378143) is 3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine?
The canonical SMILES for 3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine is Cc1ccc(NCCCOCC(F)(F)F)cc1N(C)C.
What is the InChIKey of 3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine?
The InChIKey is GTVQYHWPSQLXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O/c1-11-5-6-12(9-13(11)19(2)3)18-7-4-8-20-10-14(15,16)17/h5-6,9,18H,4,7-8,10H2,1-3H3.
What are the key properties of 3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine?
3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine has a molecular weight of 290.33 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine is sourced from PubChem (CID 115378143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).