N-(2-chloroethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide

C8H13ClF3NO2 — CID 103212140

IUPACN-(2-chloroethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCN(CCCl)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H13ClF3NO2/c1-13(4-3-9)7(14)2-5-15-6-8(10,11)12/h2-6H2,1H3
InChIKeySUTJCTCEOXRBBJ-UHFFFAOYSA-N
MW247.64 g/mol
LogP1.65
Rot. Bonds6

About N-(2-chloroethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide

N-(2-chloroethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103212140) has the molecular formula C8H13ClF3NO2 and a molecular weight of 247.64 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103212140
Molecular FormulaC8H13ClF3NO2
Molecular Weight247.64 g/mol
Exact Mass247.06
IUPAC NameN-(2-chloroethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCN(CCCl)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H13ClF3NO2/c1-13(4-3-9)7(14)2-5-15-6-8(10,11)12/h2-6H2,1H3
InChIKeySUTJCTCEOXRBBJ-UHFFFAOYSA-N
XLogP1.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-aminoethoxy)ethyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 114243684
N-(1-chloropropan-2-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212667
N-(3-chloropropyl)-N-cyclobutyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212868
N-[(3-chlorocyclobutyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212210
N-[[4-(aminomethyl)phenyl]methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 103205414
N-(3-aminopropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide
CID 82788019
N-(2-chloroethyl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103212677
N-(2-chloroethyl)-N-propyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103212161
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 134005406
N-[(3-aminophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 103205532
3-[2-[2-[2-[3-(dimethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-N,N-dimethylpropanamide
CID 71364213
2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
CID 61490462

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(2-chloroethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide (CID 103212140) is N-(2-chloroethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(2-chloroethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(2-chloroethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide is CN(CCCl)C(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is SUTJCTCEOXRBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClF3NO2/c1-13(4-3-9)7(14)2-5-15-6-8(10,11)12/h2-6H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide?
N-(2-chloroethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 247.64 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103212140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).