2,2-dimethyl-1-N-propan-2-yl-6-N-(1,1,1-trifluoro-4-methylpentan-2-yl)heptane-1,6-diamine

C18H37F3N2 — CID 166781435

IUPAC2,2-dimethyl-1-N-propan-2-yl-6-N-(1,1,1-trifluoro-4-methylpentan-2-yl)heptane-1,6-diamine
SMILESCC(C)CC(NC(C)CCCC(C)(C)CNC(C)C)C(F)(F)F
InChIInChI=1S/C18H37F3N2/c1-13(2)11-16(18(19,20)21)23-15(5)9-8-10-17(6,7)12-22-14(3)4/h13-16,22-23H,8-12H2,1-7H3
InChIKeyXVFLAKNJOGHOQG-UHFFFAOYSA-N
MW338.50 g/mol
LogP5.14
Rot. Bonds11

About 2,2-dimethyl-1-N-propan-2-yl-6-N-(1,1,1-trifluoro-4-methylpentan-2-yl)heptane-1,6-diamine

2,2-dimethyl-1-N-propan-2-yl-6-N-(1,1,1-trifluoro-4-methylpentan-2-yl)heptane-1,6-diamine (PubChem CID 166781435) has the molecular formula C18H37F3N2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 2,2-dimethyl-1-N-propan-2-yl-6-N-(1,1,1-trifluoro-4-methylpentan-2-yl)heptane-1,6-diamine.

Molecular Properties

Compound Name2,2-dimethyl-1-N-propan-2-yl-6-N-(1,1,1-trifluoro-4-methylpentan-2-yl)heptane-1,6-diamine
PubChem CID166781435
Molecular FormulaC18H37F3N2
Molecular Weight338.50 g/mol
Exact Mass338.29
IUPAC Name2,2-dimethyl-1-N-propan-2-yl-6-N-(1,1,1-trifluoro-4-methylpentan-2-yl)heptane-1,6-diamine
SMILESCC(C)CC(NC(C)CCCC(C)(C)CNC(C)C)C(F)(F)F
InChIInChI=1S/C18H37F3N2/c1-13(2)11-16(18(19,20)21)23-15(5)9-8-10-17(6,7)12-22-14(3)4/h13-16,22-23H,8-12H2,1-7H3
InChIKeyXVFLAKNJOGHOQG-UHFFFAOYSA-N
XLogP5.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-N-propan-2-yl-6-N-(1,1,1-trifluoro-4-methylpentan-2-yl)heptane-1,6-diamine?
The IUPAC name of 2,2-dimethyl-1-N-propan-2-yl-6-N-(1,1,1-trifluoro-4-methylpentan-2-yl)heptane-1,6-diamine (CID 166781435) is 2,2-dimethyl-1-N-propan-2-yl-6-N-(1,1,1-trifluoro-4-methylpentan-2-yl)heptane-1,6-diamine.
What is the SMILES notation for 2,2-dimethyl-1-N-propan-2-yl-6-N-(1,1,1-trifluoro-4-methylpentan-2-yl)heptane-1,6-diamine?
The canonical SMILES for 2,2-dimethyl-1-N-propan-2-yl-6-N-(1,1,1-trifluoro-4-methylpentan-2-yl)heptane-1,6-diamine is CC(C)CC(NC(C)CCCC(C)(C)CNC(C)C)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-1-N-propan-2-yl-6-N-(1,1,1-trifluoro-4-methylpentan-2-yl)heptane-1,6-diamine?
The InChIKey is XVFLAKNJOGHOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37F3N2/c1-13(2)11-16(18(19,20)21)23-15(5)9-8-10-17(6,7)12-22-14(3)4/h13-16,22-23H,8-12H2,1-7H3.
What are the key properties of 2,2-dimethyl-1-N-propan-2-yl-6-N-(1,1,1-trifluoro-4-methylpentan-2-yl)heptane-1,6-diamine?
2,2-dimethyl-1-N-propan-2-yl-6-N-(1,1,1-trifluoro-4-methylpentan-2-yl)heptane-1,6-diamine has a molecular weight of 338.50 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-N-propan-2-yl-6-N-(1,1,1-trifluoro-4-methylpentan-2-yl)heptane-1,6-diamine is sourced from PubChem (CID 166781435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).