2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate

C12H19F3N2O2 — CID 163463287

IUPAC2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate
SMILESC/C=C\C(=C/C)C[C@@H](CN)NC(=O)OCC(F)(F)F
InChIInChI=1S/C12H19F3N2O2/c1-3-5-9(4-2)6-10(7-16)17-11(18)19-8-12(13,14)15/h3-5,10H,6-8,16H2,1-2H3,(H,17,18)/b5-3-,9-4+/t10-/m0/s1
InChIKeyBQLLCPLELRWXRU-MNSSRJDHSA-N
MW280.29 g/mol
LogP2.51
Rot. Bonds6

About 2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate

2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate (PubChem CID 163463287) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate
PubChem CID163463287
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate
SMILESC/C=C\C(=C/C)C[C@@H](CN)NC(=O)OCC(F)(F)F
InChIInChI=1S/C12H19F3N2O2/c1-3-5-9(4-2)6-10(7-16)17-11(18)19-8-12(13,14)15/h3-5,10H,6-8,16H2,1-2H3,(H,17,18)/b5-3-,9-4+/t10-/m0/s1
InChIKeyBQLLCPLELRWXRU-MNSSRJDHSA-N
XLogP2.51
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate (CID 163463287) is 2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate is C/C=C\C(=C/C)C[C@@H](CN)NC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate?
The InChIKey is BQLLCPLELRWXRU-MNSSRJDHSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c1-3-5-9(4-2)6-10(7-16)17-11(18)19-8-12(13,14)15/h3-5,10H,6-8,16H2,1-2H3,(H,17,18)/b5-3-,9-4+/t10-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate?
2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate has a molecular weight of 280.29 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(Z,2S,4Z)-1-amino-4-ethylidenehept-5-en-2-yl]carbamate is sourced from PubChem (CID 163463287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).