N-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide

C9H15ClF3NO — CID 107492195

IUPACN-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C)C(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C9H15ClF3NO/c1-3-7(2)8(15)14(5-4-10)6-9(11,12)13/h7H,3-6H2,1-2H3
InChIKeyTVAGTBZMJHVHDC-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.66
Rot. Bonds5

About N-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide

N-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 107492195) has the molecular formula C9H15ClF3NO and a molecular weight of 245.67 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID107492195
Molecular FormulaC9H15ClF3NO
Molecular Weight245.67 g/mol
Exact Mass245.08
IUPAC NameN-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C)C(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C9H15ClF3NO/c1-3-7(2)8(15)14(5-4-10)6-9(11,12)13/h7H,3-6H2,1-2H3
InChIKeyTVAGTBZMJHVHDC-UHFFFAOYSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutyl-2-chloro-3,3,3-trifluoropropanamide
CID 102177351
2-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 54592505
N,2-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 89905086
N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 131982968
3-chloro-N,N-diethyl-3,4,4,4-tetrafluoro-2-methylbutanamide
CID 177313187
N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide
CID 60809342
3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 60948138
2-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 60948268
N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide
CID 60948526
N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)propanamide
CID 60948528
2-chloro-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 60948884
2-chloro-N-propyl-N-(2,2,2-trifluoroethyl)propanamide
CID 60949159

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of N-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 107492195) is N-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for N-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for N-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is CCC(C)C(=O)N(CCCl)CC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is TVAGTBZMJHVHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO/c1-3-7(2)8(15)14(5-4-10)6-9(11,12)13/h7H,3-6H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
N-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 245.67 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 107492195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).