N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine

C9H15ClF3N — CID 107901329

IUPACN-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
SMILESCC(C)=CCN(CCCl)CC(F)(F)F
InChIInChI=1S/C9H15ClF3N/c1-8(2)3-5-14(6-4-10)7-9(11,12)13/h3H,4-7H2,1-2H3
InChIKeyHCMDWJJKTLLWHN-UHFFFAOYSA-N
MW229.67 g/mol
LogP3.06
Rot. Bonds5

About N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine

N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine (PubChem CID 107901329) has the molecular formula C9H15ClF3N and a molecular weight of 229.67 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
PubChem CID107901329
Molecular FormulaC9H15ClF3N
Molecular Weight229.67 g/mol
Exact Mass229.08
IUPAC NameN-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
SMILESCC(C)=CCN(CCCl)CC(F)(F)F
InChIInChI=1S/C9H15ClF3N/c1-8(2)3-5-14(6-4-10)7-9(11,12)13/h3H,4-7H2,1-2H3
InChIKeyHCMDWJJKTLLWHN-UHFFFAOYSA-N
XLogP3.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 53.06
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'}

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Related Compounds

N-(2-bromoethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
CID 107901327
(E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
CID 107897841
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
2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77101660
N-(2-chloroethyl)-N-(cyclobutylmethyl)-2,2,2-trifluoroethanamine
CID 107489173
2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]ethanol
CID 115631860
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-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine
CID 107489188
N-(1-chloro-2-methylpropan-2-yl)-N,3-dimethylbut-2-en-1-amine
CID 107901201

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine?
The IUPAC name of N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine (CID 107901329) is N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine?
The canonical SMILES for N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine is CC(C)=CCN(CCCl)CC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine?
The InChIKey is HCMDWJJKTLLWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3N/c1-8(2)3-5-14(6-4-10)7-9(11,12)13/h3H,4-7H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine?
N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine has a molecular weight of 229.67 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine is sourced from PubChem (CID 107901329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).