(E)-N,N-bis(trifluoromethyl)but-2-en-1-amine

C6H7F6N — CID 58019325

IUPAC(E)-N,N-bis(trifluoromethyl)but-2-en-1-amine
SMILESC/C=C/CN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H7F6N/c1-2-3-4-13(5(7,8)9)6(10,11)12/h2-3H,4H2,1H3/b3-2+
InChIKeyLIBCAVSREBGYIU-NSCUHMNNSA-N
MW207.12 g/mol
LogP2.90
Rot. Bonds2

About (E)-N,N-bis(trifluoromethyl)but-2-en-1-amine

(E)-N,N-bis(trifluoromethyl)but-2-en-1-amine (PubChem CID 58019325) has the molecular formula C6H7F6N and a molecular weight of 207.12 g/mol. Its IUPAC name is (E)-N,N-bis(trifluoromethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N,N-bis(trifluoromethyl)but-2-en-1-amine
PubChem CID58019325
Molecular FormulaC6H7F6N
Molecular Weight207.12 g/mol
Exact Mass207.05
IUPAC Name(E)-N,N-bis(trifluoromethyl)but-2-en-1-amine
SMILESC/C=C/CN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H7F6N/c1-2-3-4-13(5(7,8)9)6(10,11)12/h2-3H,4H2,1H3/b3-2+
InChIKeyLIBCAVSREBGYIU-NSCUHMNNSA-N
XLogP2.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.12
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-bis(trifluoromethyl)but-2-en-1-amine?
The IUPAC name of (E)-N,N-bis(trifluoromethyl)but-2-en-1-amine (CID 58019325) is (E)-N,N-bis(trifluoromethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-N,N-bis(trifluoromethyl)but-2-en-1-amine?
The canonical SMILES for (E)-N,N-bis(trifluoromethyl)but-2-en-1-amine is C/C=C/CN(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-N,N-bis(trifluoromethyl)but-2-en-1-amine?
The InChIKey is LIBCAVSREBGYIU-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H7F6N/c1-2-3-4-13(5(7,8)9)6(10,11)12/h2-3H,4H2,1H3/b3-2+.
What are the key properties of (E)-N,N-bis(trifluoromethyl)but-2-en-1-amine?
(E)-N,N-bis(trifluoromethyl)but-2-en-1-amine has a molecular weight of 207.12 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-bis(trifluoromethyl)but-2-en-1-amine is sourced from PubChem (CID 58019325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).