(E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine

C8H13ClF3N — CID 107897841

IUPAC(E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
SMILESC/C=C/CN(CCCl)CC(F)(F)F
InChIInChI=1S/C8H13ClF3N/c1-2-3-5-13(6-4-9)7-8(10,11)12/h2-3H,4-7H2,1H3/b3-2+
InChIKeyYNQVHEZRGQWPMX-NSCUHMNNSA-N
MW215.65 g/mol
LogP2.67
Rot. Bonds5

About (E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine

(E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine (PubChem CID 107897841) has the molecular formula C8H13ClF3N and a molecular weight of 215.65 g/mol. Its IUPAC name is (E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
PubChem CID107897841
Molecular FormulaC8H13ClF3N
Molecular Weight215.65 g/mol
Exact Mass215.07
IUPAC Name(E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
SMILESC/C=C/CN(CCCl)CC(F)(F)F
InChIInChI=1S/C8H13ClF3N/c1-2-3-5-13(6-4-9)7-8(10,11)12/h2-3H,4-7H2,1H3/b3-2+
InChIKeyYNQVHEZRGQWPMX-NSCUHMNNSA-N
XLogP2.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.65
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
CID 107901329
(E)-N-(2-chloroethyl)-N-ethylbut-2-en-1-amine
CID 107897666
N'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 107488929
N-(2-chloroethyl)-N-(2-ethylsulfonylethyl)-2,2,2-trifluoroethanamine
CID 107488814
N-(2-chloroethyl)-2,2,2-trifluoro-N-(2-propan-2-yloxyethyl)ethanamine
CID 107488954
N-(2-chloroethyl)-N-(cyclobutylmethyl)-2,2,2-trifluoroethanamine
CID 107489173
(E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine
CID 107897671
N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(3-methoxypropoxy)ethyl]ethanamine
CID 107489026
N-(2-chloroethyl)-N-[(2,5-dichlorophenyl)methyl]-2,2,2-trifluoroethanamine
CID 107489074
N-(2-bromoethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
CID 107901327
N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 107489191
ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate
CID 107480908

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine?
The IUPAC name of (E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine (CID 107897841) is (E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine?
The canonical SMILES for (E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine is C/C=C/CN(CCCl)CC(F)(F)F.
What is the InChIKey of (E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine?
The InChIKey is YNQVHEZRGQWPMX-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H13ClF3N/c1-2-3-5-13(6-4-9)7-8(10,11)12/h2-3H,4-7H2,1H3/b3-2+.
What are the key properties of (E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine?
(E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine has a molecular weight of 215.65 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine is sourced from PubChem (CID 107897841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).