N-(2-chloroethyl)-3-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide

C12H21ClF3NO — CID 114282351

IUPACN-(2-chloroethyl)-3-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(C(=O)N(CCCl)CC(F)(F)F)C(C)C
InChIInChI=1S/C12H21ClF3NO/c1-8(2)10(9(3)4)11(18)17(6-5-13)7-12(14,15)16/h8-10H,5-7H2,1-4H3
InChIKeyXXCMWOKVIGDFCG-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.54
Rot. Bonds6

About N-(2-chloroethyl)-3-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide

N-(2-chloroethyl)-3-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 114282351) has the molecular formula C12H21ClF3NO and a molecular weight of 287.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID114282351
Molecular FormulaC12H21ClF3NO
Molecular Weight287.75 g/mol
Exact Mass287.13
IUPAC NameN-(2-chloroethyl)-3-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(C(=O)N(CCCl)CC(F)(F)F)C(C)C
InChIInChI=1S/C12H21ClF3NO/c1-8(2)10(9(3)4)11(18)17(6-5-13)7-12(14,15)16/h8-10H,5-7H2,1-4H3
InChIKeyXXCMWOKVIGDFCG-UHFFFAOYSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of N-(2-chloroethyl)-3-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide (CID 114282351) is N-(2-chloroethyl)-3-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for N-(2-chloroethyl)-3-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for N-(2-chloroethyl)-3-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)C(C(=O)N(CCCl)CC(F)(F)F)C(C)C.
What is the InChIKey of N-(2-chloroethyl)-3-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is XXCMWOKVIGDFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClF3NO/c1-8(2)10(9(3)4)11(18)17(6-5-13)7-12(14,15)16/h8-10H,5-7H2,1-4H3.
What are the key properties of N-(2-chloroethyl)-3-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide?
N-(2-chloroethyl)-3-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 287.75 g/mol, XLogP of 3.54, 6 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-2-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 114282351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).