3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide

C12H22Cl3NO2 — CID 2313010

IUPAC3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide
SMILESCCCCCO[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C12H22Cl3NO2/c1-4-5-6-7-18-11(12(13,14)15)16-10(17)8-9(2)3/h9,11H,4-8H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyXWBDRWCBBDORGD-NSHDSACASA-N
MW318.67 g/mol
LogP4.05
Rot. Bonds8

About 3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide

3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide (PubChem CID 2313010) has the molecular formula C12H22Cl3NO2 and a molecular weight of 318.67 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide
PubChem CID2313010
Molecular FormulaC12H22Cl3NO2
Molecular Weight318.67 g/mol
Exact Mass317.07
IUPAC Name3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide
SMILESCCCCCO[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C12H22Cl3NO2/c1-4-5-6-7-18-11(12(13,14)15)16-10(17)8-9(2)3/h9,11H,4-8H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyXWBDRWCBBDORGD-NSHDSACASA-N
XLogP4.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.67
LogP ≤ 54.05
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

N-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide
CID 2302557
3-hexoxybutanoic acid
CID 43536148
4-pentoxypentan-2-one
CID 64698356
4-heptoxypentan-2-one
CID 64698347
nonyl 3-methylbutanoate
CID 5463914
1-(4-methylpentan-2-yloxy)dodecane
CID 15431041
3,3-dihexadecoxypropanoic acid
CID 88656990
3-hydroxy-N-methyl-3-pentoxypropanamide
CID 87180448
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
N-(2,2,2-trichloro-1-phenoxyethyl)octanamide
CID 3118267
N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide
CID 7038293
2-pentoxypropanamide
CID 62900296

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide?
The IUPAC name of 3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide (CID 2313010) is 3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide?
The canonical SMILES for 3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide is CCCCCO[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide?
The InChIKey is XWBDRWCBBDORGD-NSHDSACASA-N. The full InChI is InChI=1S/C12H22Cl3NO2/c1-4-5-6-7-18-11(12(13,14)15)16-10(17)8-9(2)3/h9,11H,4-8H2,1-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of 3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide?
3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide has a molecular weight of 318.67 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide is sourced from PubChem (CID 2313010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).