N-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide

C11H20Cl3NO2 — CID 2302557

IUPACN-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide
SMILESCCCCO[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C11H20Cl3NO2/c1-4-5-6-17-10(11(12,13)14)15-9(16)7-8(2)3/h8,10H,4-7H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyBPPSYXWWTMBMAX-JTQLQIEISA-N
MW304.65 g/mol
LogP3.66
Rot. Bonds7

About N-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide

N-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide (PubChem CID 2302557) has the molecular formula C11H20Cl3NO2 and a molecular weight of 304.65 g/mol. Its IUPAC name is N-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide
PubChem CID2302557
Molecular FormulaC11H20Cl3NO2
Molecular Weight304.65 g/mol
Exact Mass303.06
IUPAC NameN-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide
SMILESCCCCO[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C11H20Cl3NO2/c1-4-5-6-17-10(11(12,13)14)15-9(16)7-8(2)3/h8,10H,4-7H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyBPPSYXWWTMBMAX-JTQLQIEISA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.65
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide
CID 2313010
3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide
CID 2831117
3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide
CID 3461916
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
N-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide
CID 140535330
3-hexoxybutanoic acid
CID 43536148
N-(2-butoxyphenyl)-3-methylbutanamide
CID 19204184
N-[(2S)-butan-2-yl]-3-methylbutanamide
CID 38989280
ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
CID 546073
3-methyl-N-(2-oxopentan-3-yl)butanamide
CID 178112786
2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide
CID 13390571
N-(2,2,2-trichloro-1-phenoxyethyl)octanamide
CID 3118267

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide?
The IUPAC name of N-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide (CID 2302557) is N-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide.
What is the SMILES notation for N-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide?
The canonical SMILES for N-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide is CCCCO[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide?
The InChIKey is BPPSYXWWTMBMAX-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20Cl3NO2/c1-4-5-6-17-10(11(12,13)14)15-9(16)7-8(2)3/h8,10H,4-7H2,1-3H3,(H,15,16)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide?
N-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide has a molecular weight of 304.65 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide is sourced from PubChem (CID 2302557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).