3-[1-[2-aminoethyl(cyclopropyl)amino]-2-methylpropyl]-2-fluorobenzonitrile;2,2,2-trifluoroacetic acid

C18H23F4N3O2 — CID 175947939

IUPAC3-[1-[2-aminoethyl(cyclopropyl)amino]-2-methylpropyl]-2-fluorobenzonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)C(c1cccc(C#N)c1F)N(CCN)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22FN3.C2HF3O2/c1-11(2)16(20(9-8-18)13-6-7-13)14-5-3-4-12(10-19)15(14)17;3-2(4,5)1(6)7/h3-5,11,13,16H,6-9,18H2,1-2H3;(H,6,7)
InChIKeyUCPOIJKQXFLGMH-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.45
Rot. Bonds6

About 3-[1-[2-aminoethyl(cyclopropyl)amino]-2-methylpropyl]-2-fluorobenzonitrile;2,2,2-trifluoroacetic acid

3-[1-[2-aminoethyl(cyclopropyl)amino]-2-methylpropyl]-2-fluorobenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175947939) has the molecular formula C18H23F4N3O2 and a molecular weight of 389.39 g/mol. Its IUPAC name is 3-[1-[2-aminoethyl(cyclopropyl)amino]-2-methylpropyl]-2-fluorobenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-[2-aminoethyl(cyclopropyl)amino]-2-methylpropyl]-2-fluorobenzonitrile;2,2,2-trifluoroacetic acid
PubChem CID175947939
Molecular FormulaC18H23F4N3O2
Molecular Weight389.39 g/mol
Exact Mass389.17
IUPAC Name3-[1-[2-aminoethyl(cyclopropyl)amino]-2-methylpropyl]-2-fluorobenzonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)C(c1cccc(C#N)c1F)N(CCN)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22FN3.C2HF3O2/c1-11(2)16(20(9-8-18)13-6-7-13)14-5-3-4-12(10-19)15(14)17;3-2(4,5)1(6)7/h3-5,11,13,16H,6-9,18H2,1-2H3;(H,6,7)
InChIKeyUCPOIJKQXFLGMH-UHFFFAOYSA-N
XLogP3.45
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-aminoethyl(cyclopropyl)amino]-2-methylpropyl]-2-fluorobenzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-[2-aminoethyl(cyclopropyl)amino]-2-methylpropyl]-2-fluorobenzonitrile;2,2,2-trifluoroacetic acid (CID 175947939) is 3-[1-[2-aminoethyl(cyclopropyl)amino]-2-methylpropyl]-2-fluorobenzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-[2-aminoethyl(cyclopropyl)amino]-2-methylpropyl]-2-fluorobenzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-[2-aminoethyl(cyclopropyl)amino]-2-methylpropyl]-2-fluorobenzonitrile;2,2,2-trifluoroacetic acid is CC(C)C(c1cccc(C#N)c1F)N(CCN)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-[2-aminoethyl(cyclopropyl)amino]-2-methylpropyl]-2-fluorobenzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is UCPOIJKQXFLGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3.C2HF3O2/c1-11(2)16(20(9-8-18)13-6-7-13)14-5-3-4-12(10-19)15(14)17;3-2(4,5)1(6)7/h3-5,11,13,16H,6-9,18H2,1-2H3;(H,6,7).
What are the key properties of 3-[1-[2-aminoethyl(cyclopropyl)amino]-2-methylpropyl]-2-fluorobenzonitrile;2,2,2-trifluoroacetic acid?
3-[1-[2-aminoethyl(cyclopropyl)amino]-2-methylpropyl]-2-fluorobenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 389.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-aminoethyl(cyclopropyl)amino]-2-methylpropyl]-2-fluorobenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175947939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).