1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine

C10H21F3N2S — CID 116615464

IUPAC1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCCSC(F)(F)F
InChIInChI=1S/C10H21F3N2S/c1-8(2)9(7-15(3)4)14-5-6-16-10(11,12)13/h8-9,14H,5-7H2,1-4H3
InChIKeyPWDUJRINWFSBBL-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.42
Rot. Bonds7

About 1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine

1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine (PubChem CID 116615464) has the molecular formula C10H21F3N2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine
PubChem CID116615464
Molecular FormulaC10H21F3N2S
Molecular Weight258.35 g/mol
Exact Mass258.14
IUPAC Name1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCCSC(F)(F)F
InChIInChI=1S/C10H21F3N2S/c1-8(2)9(7-15(3)4)14-5-6-16-10(11,12)13/h8-9,14H,5-7H2,1-4H3
InChIKeyPWDUJRINWFSBBL-UHFFFAOYSA-N
XLogP2.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.42
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 1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine?
The IUPAC name of 1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine (CID 116615464) is 1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine?
The canonical SMILES for 1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine is CC(C)C(CN(C)C)NCCSC(F)(F)F.
What is the InChIKey of 1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine?
The InChIKey is PWDUJRINWFSBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F3N2S/c1-8(2)9(7-15(3)4)14-5-6-16-10(11,12)13/h8-9,14H,5-7H2,1-4H3.
What are the key properties of 1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine?
1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine has a molecular weight of 258.35 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine is sourced from PubChem (CID 116615464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).