4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine

C8H17F3N2 — CID 61150222

IUPAC4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine
SMILESCC(C)CC(N)CNCC(F)(F)F
InChIInChI=1S/C8H17F3N2/c1-6(2)3-7(12)4-13-5-8(9,10)11/h6-7,13H,3-5,12H2,1-2H3
InChIKeySBDIHCSRHGXNFI-UHFFFAOYSA-N
MW198.23 g/mol
LogP1.51
Rot. Bonds5

About 4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine

4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine (PubChem CID 61150222) has the molecular formula C8H17F3N2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine.

Molecular Properties

Compound Name4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine
PubChem CID61150222
Molecular FormulaC8H17F3N2
Molecular Weight198.23 g/mol
Exact Mass198.13
IUPAC Name4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine
SMILESCC(C)CC(N)CNCC(F)(F)F
InChIInChI=1S/C8H17F3N2/c1-6(2)3-7(12)4-13-5-8(9,10)11/h6-7,13H,3-5,12H2,1-2H3
InChIKeySBDIHCSRHGXNFI-UHFFFAOYSA-N
XLogP1.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine?
The IUPAC name of 4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine (CID 61150222) is 4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine.
What is the SMILES notation for 4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine?
The canonical SMILES for 4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine is CC(C)CC(N)CNCC(F)(F)F.
What is the InChIKey of 4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine?
The InChIKey is SBDIHCSRHGXNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N2/c1-6(2)3-7(12)4-13-5-8(9,10)11/h6-7,13H,3-5,12H2,1-2H3.
What are the key properties of 4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine?
4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine has a molecular weight of 198.23 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine is sourced from PubChem (CID 61150222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).