3,3,3-trichloropropyl 3-benzamidobutanoate

C14H16Cl3NO3 — CID 54402612

IUPAC3,3,3-trichloropropyl 3-benzamidobutanoate
SMILESCC(CC(=O)OCCC(Cl)(Cl)Cl)NC(=O)c1ccccc1
InChIInChI=1S/C14H16Cl3NO3/c1-10(9-12(19)21-8-7-14(15,16)17)18-13(20)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,20)
InChIKeyVOMLSSMZAONGAD-UHFFFAOYSA-N
MW352.65 g/mol
LogP3.50
Rot. Bonds6

About 3,3,3-trichloropropyl 3-benzamidobutanoate

3,3,3-trichloropropyl 3-benzamidobutanoate (PubChem CID 54402612) has the molecular formula C14H16Cl3NO3 and a molecular weight of 352.65 g/mol. Its IUPAC name is 3,3,3-trichloropropyl 3-benzamidobutanoate.

Molecular Properties

Compound Name3,3,3-trichloropropyl 3-benzamidobutanoate
PubChem CID54402612
Molecular FormulaC14H16Cl3NO3
Molecular Weight352.65 g/mol
Exact Mass351.02
IUPAC Name3,3,3-trichloropropyl 3-benzamidobutanoate
SMILESCC(CC(=O)OCCC(Cl)(Cl)Cl)NC(=O)c1ccccc1
InChIInChI=1S/C14H16Cl3NO3/c1-10(9-12(19)21-8-7-14(15,16)17)18-13(20)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,20)
InChIKeyVOMLSSMZAONGAD-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.65
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-benzamidobutanoate
CID 10857046
2-oxopropyl 3-benzamidobutanoate
CID 46819800
2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate
CID 46819617
N-(4-amino-4-oxobutan-2-yl)benzamide
CID 47112685
[2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate
CID 46819830
(E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid
CID 126482935
(E)-2,3-bis[(2R)-2-benzamidopropyl]but-2-enedioic acid
CID 126483406
N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 15430092
1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate
CID 46819687
N-(1-chloropropan-2-yl)benzamide
CID 3683093
3-benzamidobutyl benzoate
CID 151154190
N-[4-(tert-butylamino)-4-oxobutan-2-yl]benzamide
CID 43053096

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trichloropropyl 3-benzamidobutanoate?
The IUPAC name of 3,3,3-trichloropropyl 3-benzamidobutanoate (CID 54402612) is 3,3,3-trichloropropyl 3-benzamidobutanoate.
What is the SMILES notation for 3,3,3-trichloropropyl 3-benzamidobutanoate?
The canonical SMILES for 3,3,3-trichloropropyl 3-benzamidobutanoate is CC(CC(=O)OCCC(Cl)(Cl)Cl)NC(=O)c1ccccc1.
What is the InChIKey of 3,3,3-trichloropropyl 3-benzamidobutanoate?
The InChIKey is VOMLSSMZAONGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NO3/c1-10(9-12(19)21-8-7-14(15,16)17)18-13(20)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,20).
What are the key properties of 3,3,3-trichloropropyl 3-benzamidobutanoate?
3,3,3-trichloropropyl 3-benzamidobutanoate has a molecular weight of 352.65 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trichloropropyl 3-benzamidobutanoate is sourced from PubChem (CID 54402612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).