2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine

C14H21F3N2 — CID 116535346

IUPAC2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine
SMILESCC(CN)(CCCC(F)(F)F)NCc1ccccc1
InChIInChI=1S/C14H21F3N2/c1-13(11-18,8-5-9-14(15,16)17)19-10-12-6-3-2-4-7-12/h2-4,6-7,19H,5,8-11,18H2,1H3
InChIKeyDZXXTYXGNGFGRR-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.23
Rot. Bonds7

About 2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine

2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine (PubChem CID 116535346) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine.

Molecular Properties

Compound Name2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine
PubChem CID116535346
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine
SMILESCC(CN)(CCCC(F)(F)F)NCc1ccccc1
InChIInChI=1S/C14H21F3N2/c1-13(11-18,8-5-9-14(15,16)17)19-10-12-6-3-2-4-7-12/h2-4,6-7,19H,5,8-11,18H2,1H3
InChIKeyDZXXTYXGNGFGRR-UHFFFAOYSA-N
XLogP3.23
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The IUPAC name of 2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine (CID 116535346) is 2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine.
What is the SMILES notation for 2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The canonical SMILES for 2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine is CC(CN)(CCCC(F)(F)F)NCc1ccccc1.
What is the InChIKey of 2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The InChIKey is DZXXTYXGNGFGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2/c1-13(11-18,8-5-9-14(15,16)17)19-10-12-6-3-2-4-7-12/h2-4,6-7,19H,5,8-11,18H2,1H3.
What are the key properties of 2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine has a molecular weight of 274.33 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine is sourced from PubChem (CID 116535346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).