N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide

C14H17Cl3N2O2 — CID 1048955

IUPACN-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
SMILESO=C(N[C@H](NC[C@@H]1CCCO1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C14H17Cl3N2O2/c15-14(16,17)13(18-9-11-7-4-8-21-11)19-12(20)10-5-2-1-3-6-10/h1-3,5-6,11,13,18H,4,7-9H2,(H,19,20)/t11-,13-/m0/s1
InChIKeyFDSUBHNXZLKPLY-AAEUAGOBSA-N
MW351.66 g/mol
LogP2.88
Rot. Bonds5

About N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide

N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide (PubChem CID 1048955) has the molecular formula C14H17Cl3N2O2 and a molecular weight of 351.66 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
PubChem CID1048955
Molecular FormulaC14H17Cl3N2O2
Molecular Weight351.66 g/mol
Exact Mass350.04
IUPAC NameN-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
SMILESO=C(N[C@H](NC[C@@H]1CCCO1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C14H17Cl3N2O2/c15-14(16,17)13(18-9-11-7-4-8-21-11)19-12(20)10-5-2-1-3-6-10/h1-3,5-6,11,13,18H,4,7-9H2,(H,19,20)/t11-,13-/m0/s1
InChIKeyFDSUBHNXZLKPLY-AAEUAGOBSA-N
XLogP2.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.66
LogP ≤ 52.88
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

4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1101251
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
[(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 6961260
2-(oxolan-2-ylmethylamino)-1-phenylpropan-1-one
CID 82100049
[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7031959
[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium
CID 6961281
2-(oxolan-2-ylmethylamino)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 55409532
[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
CID 7378457
N-[2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]benzamide
CID 4739398
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide (CID 1048955) is N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide is O=C(N[C@H](NC[C@@H]1CCCO1)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide?
The InChIKey is FDSUBHNXZLKPLY-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H17Cl3N2O2/c15-14(16,17)13(18-9-11-7-4-8-21-11)19-12(20)10-5-2-1-3-6-10/h1-3,5-6,11,13,18H,4,7-9H2,(H,19,20)/t11-,13-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide?
N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide has a molecular weight of 351.66 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide is sourced from PubChem (CID 1048955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).