3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine

C12H19F3N4 — CID 106287283

IUPAC3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine
SMILESCCC(CC)C(N)CNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4/c1-3-8(4-2)9(16)7-18-11-17-6-5-10(19-11)12(13,14)15/h5-6,8-9H,3-4,7,16H2,1-2H3,(H,17,18,19)
InChIKeyBIWZNCMLLYDPSP-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.67
Rot. Bonds6

About 3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine

3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine (PubChem CID 106287283) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine.

Molecular Properties

Compound Name3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine
PubChem CID106287283
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC Name3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine
SMILESCCC(CC)C(N)CNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4/c1-3-8(4-2)9(16)7-18-11-17-6-5-10(19-11)12(13,14)15/h5-6,8-9H,3-4,7,16H2,1-2H3,(H,17,18,19)
InChIKeyBIWZNCMLLYDPSP-UHFFFAOYSA-N
XLogP2.67
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine?
The IUPAC name of 3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine (CID 106287283) is 3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine.
What is the SMILES notation for 3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine?
The canonical SMILES for 3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine is CCC(CC)C(N)CNc1nccc(C(F)(F)F)n1.
What is the InChIKey of 3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine?
The InChIKey is BIWZNCMLLYDPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4/c1-3-8(4-2)9(16)7-18-11-17-6-5-10(19-11)12(13,14)15/h5-6,8-9H,3-4,7,16H2,1-2H3,(H,17,18,19).
What are the key properties of 3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine?
3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine has a molecular weight of 276.31 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine is sourced from PubChem (CID 106287283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).