(Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one

C11H18F3NO — CID 10514037

IUPAC(Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one
SMILESCCCCN/C(=C\C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C11H18F3NO/c1-4-5-6-15-9(8(2)3)7-10(16)11(12,13)14/h7-8,15H,4-6H2,1-3H3/b9-7-
InChIKeyCNERKMKWUNBEKE-CLFYSBASSA-N
MW237.26 g/mol
LogP3.05
Rot. Bonds6

About (Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one

(Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one (PubChem CID 10514037) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is (Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one
PubChem CID10514037
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name(Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one
SMILESCCCCN/C(=C\C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C11H18F3NO/c1-4-5-6-15-9(8(2)3)7-10(16)11(12,13)14/h7-8,15H,4-6H2,1-3H3/b9-7-
InChIKeyCNERKMKWUNBEKE-CLFYSBASSA-N
XLogP3.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one?
The IUPAC name of (Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one (CID 10514037) is (Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one.
What is the SMILES notation for (Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one?
The canonical SMILES for (Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one is CCCCN/C(=C\C(=O)C(F)(F)F)C(C)C.
What is the InChIKey of (Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one?
The InChIKey is CNERKMKWUNBEKE-CLFYSBASSA-N. The full InChI is InChI=1S/C11H18F3NO/c1-4-5-6-15-9(8(2)3)7-10(16)11(12,13)14/h7-8,15H,4-6H2,1-3H3/b9-7-.
What are the key properties of (Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one?
(Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one has a molecular weight of 237.26 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one is sourced from PubChem (CID 10514037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).