(E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid

C10H14F3NO3 — CID 54875529

IUPAC(E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)/C=C/C(=O)O
InChIInChI=1S/C10H14F3NO3/c1-2-3-6-14(7-10(11,12)13)8(15)4-5-9(16)17/h4-5H,2-3,6-7H2,1H3,(H,16,17)/b5-4+
InChIKeyLTCUNRLSZAUIKS-SNAWJCMRSA-N
MW253.22 g/mol
LogP1.82
Rot. Bonds6

About (E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid

(E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 54875529) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is (E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
PubChem CID54875529
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name(E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)/C=C/C(=O)O
InChIInChI=1S/C10H14F3NO3/c1-2-3-6-14(7-10(11,12)13)8(15)4-5-9(16)17/h4-5H,2-3,6-7H2,1H3,(H,16,17)/b5-4+
InChIKeyLTCUNRLSZAUIKS-SNAWJCMRSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid (CID 54875529) is (E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid is CCCCN(CC(F)(F)F)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is LTCUNRLSZAUIKS-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-2-3-6-14(7-10(11,12)13)8(15)4-5-9(16)17/h4-5H,2-3,6-7H2,1H3,(H,16,17)/b5-4+.
What are the key properties of (E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 253.22 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54875529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).