N-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide

C6H7ClF3NO2 — CID 91691571

IUPACN-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide
SMILESCC(=O)N(CCCl)C(=O)C(F)(F)F
InChIInChI=1S/C6H7ClF3NO2/c1-4(12)11(3-2-7)5(13)6(8,9)10/h2-3H2,1H3
InChIKeySJWJNUMFBKXQTI-UHFFFAOYSA-N
MW217.57 g/mol
LogP1.16
Rot. Bonds2

About N-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide

N-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide (PubChem CID 91691571) has the molecular formula C6H7ClF3NO2 and a molecular weight of 217.57 g/mol. Its IUPAC name is N-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide
PubChem CID91691571
Molecular FormulaC6H7ClF3NO2
Molecular Weight217.57 g/mol
Exact Mass217.01
IUPAC NameN-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide
SMILESCC(=O)N(CCCl)C(=O)C(F)(F)F
InChIInChI=1S/C6H7ClF3NO2/c1-4(12)11(3-2-7)5(13)6(8,9)10/h2-3H2,1H3
InChIKeySJWJNUMFBKXQTI-UHFFFAOYSA-N
XLogP1.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.57
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-methylacetamide
CID 63391485
N-ethyl-2,2,2-trifluoro-N-methylacetamide
CID 57170952
N-butyl-2,2,2-trifluoro-N-(2,2,2-trifluoroacetyl)acetamide
CID 87858972
N-(2-aminoethyl)-2,2,2-trifluoro-N-(2,2,2-trifluoroacetyl)acetamide
CID 174845848
2,2,2-trifluoro-N-methyl-N-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide
CID 58971605
2,2,2-trifluoro-N-methyl-N-[2-[methyl-[2-[methyl-(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]acetamide
CID 91721400
N-(2-chloroethyl)-N-(1-chloro-2-methylpropan-2-yl)acetamide
CID 82078169
N,N-bis(2-chloroethyl)-2,2-dimethylpropanamide
CID 79019595
1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 106441672
acetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine
CID 155047946
chloro-[methyl-[2-[methyl-(2,2,2-trifluoroacetyl)amino]ethyl]amino]phosphinate
CID 148550048
N-[3-[[2-[3-[bis(2,2,2-trifluoroacetyl)amino]propyl-dimethylsilyl]phenyl]-dimethylsilyl]propyl]-2,2,2-trifluoro-N-(2,2,2-trifluoroacetyl)acetamide
CID 170703042

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide (CID 91691571) is N-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide is CC(=O)N(CCCl)C(=O)C(F)(F)F.
What is the InChIKey of N-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide?
The InChIKey is SJWJNUMFBKXQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF3NO2/c1-4(12)11(3-2-7)5(13)6(8,9)10/h2-3H2,1H3.
What are the key properties of N-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide?
N-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide has a molecular weight of 217.57 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91691571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).