2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine

C16H25F3N2 — CID 79046053

IUPAC2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine
SMILESCCNC(Cc1ccc(C(F)(F)F)cc1)C(C)(C)N(C)C
InChIInChI=1S/C16H25F3N2/c1-6-20-14(15(2,3)21(4)5)11-12-7-9-13(10-8-12)16(17,18)19/h7-10,14,20H,6,11H2,1-5H3
InChIKeyMSLFXZBEPOGLIT-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.57
Rot. Bonds6

About 2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine

2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine (PubChem CID 79046053) has the molecular formula C16H25F3N2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine.

Molecular Properties

Compound Name2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine
PubChem CID79046053
Molecular FormulaC16H25F3N2
Molecular Weight302.38 g/mol
Exact Mass302.20
IUPAC Name2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine
SMILESCCNC(Cc1ccc(C(F)(F)F)cc1)C(C)(C)N(C)C
InChIInChI=1S/C16H25F3N2/c1-6-20-14(15(2,3)21(4)5)11-12-7-9-13(10-8-12)16(17,18)19/h7-10,14,20H,6,11H2,1-5H3
InChIKeyMSLFXZBEPOGLIT-UHFFFAOYSA-N
XLogP3.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine?
The IUPAC name of 2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine (CID 79046053) is 2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine.
What is the SMILES notation for 2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine?
The canonical SMILES for 2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine is CCNC(Cc1ccc(C(F)(F)F)cc1)C(C)(C)N(C)C.
What is the InChIKey of 2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine?
The InChIKey is MSLFXZBEPOGLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2/c1-6-20-14(15(2,3)21(4)5)11-12-7-9-13(10-8-12)16(17,18)19/h7-10,14,20H,6,11H2,1-5H3.
What are the key properties of 2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine?
2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine has a molecular weight of 302.38 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine is sourced from PubChem (CID 79046053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).