3-N-methyl-3-N-[(Z)-3,3,3-trifluoro-1-(methylamino)prop-1-en-2-yl]butane-1,3-diamine

C9H18F3N3 — CID 162596054

IUPAC3-N-methyl-3-N-[(Z)-3,3,3-trifluoro-1-(methylamino)prop-1-en-2-yl]butane-1,3-diamine
SMILESCN/C=C(\N(C)C(C)CCN)C(F)(F)F
InChIInChI=1S/C9H18F3N3/c1-7(4-5-13)15(3)8(6-14-2)9(10,11)12/h6-7,14H,4-5,13H2,1-3H3/b8-6-
InChIKeyVIAFROJPBBEUIV-VURMDHGXSA-N
MW225.26 g/mol
LogP1.28
Rot. Bonds5

About 3-N-methyl-3-N-[(Z)-3,3,3-trifluoro-1-(methylamino)prop-1-en-2-yl]butane-1,3-diamine

3-N-methyl-3-N-[(Z)-3,3,3-trifluoro-1-(methylamino)prop-1-en-2-yl]butane-1,3-diamine (PubChem CID 162596054) has the molecular formula C9H18F3N3 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-N-methyl-3-N-[(Z)-3,3,3-trifluoro-1-(methylamino)prop-1-en-2-yl]butane-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[(Z)-3,3,3-trifluoro-1-(methylamino)prop-1-en-2-yl]butane-1,3-diamine
PubChem CID162596054
Molecular FormulaC9H18F3N3
Molecular Weight225.26 g/mol
Exact Mass225.15
IUPAC Name3-N-methyl-3-N-[(Z)-3,3,3-trifluoro-1-(methylamino)prop-1-en-2-yl]butane-1,3-diamine
SMILESCN/C=C(\N(C)C(C)CCN)C(F)(F)F
InChIInChI=1S/C9H18F3N3/c1-7(4-5-13)15(3)8(6-14-2)9(10,11)12/h6-7,14H,4-5,13H2,1-3H3/b8-6-
InChIKeyVIAFROJPBBEUIV-VURMDHGXSA-N
XLogP1.28
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[(Z)-3,3,3-trifluoro-1-(methylamino)prop-1-en-2-yl]butane-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-[(Z)-3,3,3-trifluoro-1-(methylamino)prop-1-en-2-yl]butane-1,3-diamine (CID 162596054) is 3-N-methyl-3-N-[(Z)-3,3,3-trifluoro-1-(methylamino)prop-1-en-2-yl]butane-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[(Z)-3,3,3-trifluoro-1-(methylamino)prop-1-en-2-yl]butane-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-[(Z)-3,3,3-trifluoro-1-(methylamino)prop-1-en-2-yl]butane-1,3-diamine is CN/C=C(\N(C)C(C)CCN)C(F)(F)F.
What is the InChIKey of 3-N-methyl-3-N-[(Z)-3,3,3-trifluoro-1-(methylamino)prop-1-en-2-yl]butane-1,3-diamine?
The InChIKey is VIAFROJPBBEUIV-VURMDHGXSA-N. The full InChI is InChI=1S/C9H18F3N3/c1-7(4-5-13)15(3)8(6-14-2)9(10,11)12/h6-7,14H,4-5,13H2,1-3H3/b8-6-.
What are the key properties of 3-N-methyl-3-N-[(Z)-3,3,3-trifluoro-1-(methylamino)prop-1-en-2-yl]butane-1,3-diamine?
3-N-methyl-3-N-[(Z)-3,3,3-trifluoro-1-(methylamino)prop-1-en-2-yl]butane-1,3-diamine has a molecular weight of 225.26 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[(Z)-3,3,3-trifluoro-1-(methylamino)prop-1-en-2-yl]butane-1,3-diamine is sourced from PubChem (CID 162596054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).