4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide

C18H25Cl3N2O2 — CID 1101251

IUPAC4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](NC[C@H]2CCCO2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H25Cl3N2O2/c1-17(2,3)13-8-6-12(7-9-13)15(24)23-16(18(19,20)21)22-11-14-5-4-10-25-14/h6-9,14,16,22H,4-5,10-11H2,1-3H3,(H,23,24)/t14-,16-/m1/s1
InChIKeyQLNMCCYFHYHRCV-GDBMZVCRSA-N
MW407.77 g/mol
LogP4.18
Rot. Bonds5

About 4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide

4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide (PubChem CID 1101251) has the molecular formula C18H25Cl3N2O2 and a molecular weight of 407.77 g/mol. Its IUPAC name is 4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
PubChem CID1101251
Molecular FormulaC18H25Cl3N2O2
Molecular Weight407.77 g/mol
Exact Mass406.10
IUPAC Name4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](NC[C@H]2CCCO2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H25Cl3N2O2/c1-17(2,3)13-8-6-12(7-9-13)15(24)23-16(18(19,20)21)22-11-14-5-4-10-25-14/h6-9,14,16,22H,4-5,10-11H2,1-3H3,(H,23,24)/t14-,16-/m1/s1
InChIKeyQLNMCCYFHYHRCV-GDBMZVCRSA-N
XLogP4.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.77
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1048955
4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1243139
2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1099742
N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide
CID 1048968
4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 2947452
4-N-(4-tert-butylphenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045641
[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7031959
[(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 6961260
(2R)-2-(4-tert-butylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 1301403
4-[(4-tert-butylphenoxy)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 6914711
2-(4-tert-butylphenyl)-2-(oxolan-2-ylmethylamino)propan-1-ol
CID 61050759
4-(oxolan-2-ylmethylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180641

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide (CID 1101251) is 4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide is CC(C)(C)c1ccc(C(=O)N[C@@H](NC[C@H]2CCCO2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide?
The InChIKey is QLNMCCYFHYHRCV-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H25Cl3N2O2/c1-17(2,3)13-8-6-12(7-9-13)15(24)23-16(18(19,20)21)22-11-14-5-4-10-25-14/h6-9,14,16,22H,4-5,10-11H2,1-3H3,(H,23,24)/t14-,16-/m1/s1.
What are the key properties of 4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide?
4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide has a molecular weight of 407.77 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide is sourced from PubChem (CID 1101251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).