(2E)-2-(fluoromethylidene)-3-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid

C13H14F5NO2 — CID 66982730

IUPAC(2E)-2-(fluoromethylidene)-3-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid
SMILESCC(/C(=C\F)CN)c1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13F2N.C2HF3O2/c1-8(10(6-12)7-14)9-3-2-4-11(13)5-9;3-2(4,5)1(6)7/h2-6,8H,7,14H2,1H3;(H,6,7)/b10-6-;
InChIKeyYVLITCJJEXXHFN-OTUCAILMSA-N
MW311.25 g/mol
LogP3.37
Rot. Bonds3

About (2E)-2-(fluoromethylidene)-3-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid

(2E)-2-(fluoromethylidene)-3-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 66982730) has the molecular formula C13H14F5NO2 and a molecular weight of 311.25 g/mol. Its IUPAC name is (2E)-2-(fluoromethylidene)-3-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2E)-2-(fluoromethylidene)-3-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID66982730
Molecular FormulaC13H14F5NO2
Molecular Weight311.25 g/mol
Exact Mass311.09
IUPAC Name(2E)-2-(fluoromethylidene)-3-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid
SMILESCC(/C(=C\F)CN)c1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13F2N.C2HF3O2/c1-8(10(6-12)7-14)9-3-2-4-11(13)5-9;3-2(4,5)1(6)7/h2-6,8H,7,14H2,1H3;(H,6,7)/b10-6-;
InChIKeyYVLITCJJEXXHFN-OTUCAILMSA-N
XLogP3.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(fluoromethylidene)-3-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2E)-2-(fluoromethylidene)-3-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid (CID 66982730) is (2E)-2-(fluoromethylidene)-3-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2E)-2-(fluoromethylidene)-3-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2E)-2-(fluoromethylidene)-3-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid is CC(/C(=C\F)CN)c1cccc(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2E)-2-(fluoromethylidene)-3-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YVLITCJJEXXHFN-OTUCAILMSA-N. The full InChI is InChI=1S/C11H13F2N.C2HF3O2/c1-8(10(6-12)7-14)9-3-2-4-11(13)5-9;3-2(4,5)1(6)7/h2-6,8H,7,14H2,1H3;(H,6,7)/b10-6-;.
What are the key properties of (2E)-2-(fluoromethylidene)-3-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid?
(2E)-2-(fluoromethylidene)-3-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 311.25 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(fluoromethylidene)-3-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66982730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).