methanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal

C11H17F3N2O — CID 143657548

IUPACmethanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal
SMILESC=C/C=C(\C=C)NC(CC=O)C(F)(F)F.CN
InChIInChI=1S/C10H12F3NO.CH5N/c1-3-5-8(4-2)14-9(6-7-15)10(11,12)13;1-2/h3-5,7,9,14H,1-2,6H2;2H2,1H3/b8-5+;
InChIKeyIJWFWFGFQPORKX-HAAWTFQLSA-N
MW250.26 g/mol
LogP1.93
Rot. Bonds6

About methanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal

methanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal (PubChem CID 143657548) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is methanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal.

Molecular Properties

Compound Namemethanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal
PubChem CID143657548
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Namemethanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal
SMILESC=C/C=C(\C=C)NC(CC=O)C(F)(F)F.CN
InChIInChI=1S/C10H12F3NO.CH5N/c1-3-5-8(4-2)14-9(6-7-15)10(11,12)13;1-2/h3-5,7,9,14H,1-2,6H2;2H2,1H3/b8-5+;
InChIKeyIJWFWFGFQPORKX-HAAWTFQLSA-N
XLogP1.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4,4,4-trifluoro-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide
CID 143768458
ethane;4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide
CID 143768468
propane;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methylbutanamide
CID 143768559
4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal
CID 143657549

Frequently Asked Questions

What is the IUPAC name of methanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal?
The IUPAC name of methanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal (CID 143657548) is methanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal.
What is the SMILES notation for methanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal?
The canonical SMILES for methanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal is C=C/C=C(\C=C)NC(CC=O)C(F)(F)F.CN.
What is the InChIKey of methanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal?
The InChIKey is IJWFWFGFQPORKX-HAAWTFQLSA-N. The full InChI is InChI=1S/C10H12F3NO.CH5N/c1-3-5-8(4-2)14-9(6-7-15)10(11,12)13;1-2/h3-5,7,9,14H,1-2,6H2;2H2,1H3/b8-5+;.
What are the key properties of methanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal?
methanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal has a molecular weight of 250.26 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal is sourced from PubChem (CID 143657548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).