N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide

C16H14Cl3N3O3 — CID 7035967

IUPACN-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide
SMILESO=C(N[C@H](NCc1ccccc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14Cl3N3O3/c17-16(18,19)15(20-10-11-4-2-1-3-5-11)21-14(23)12-6-8-13(9-7-12)22(24)25/h1-9,15,20H,10H2,(H,21,23)/t15-/m0/s1
InChIKeyDBFSSIRJZFKEPO-HNNXBMFYSA-N
MW402.67 g/mol
LogP3.81
Rot. Bonds6

About N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide

N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide (PubChem CID 7035967) has the molecular formula C16H14Cl3N3O3 and a molecular weight of 402.67 g/mol. Its IUPAC name is N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide
PubChem CID7035967
Molecular FormulaC16H14Cl3N3O3
Molecular Weight402.67 g/mol
Exact Mass401.01
IUPAC NameN-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide
SMILESO=C(N[C@H](NCc1ccccc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14Cl3N3O3/c17-16(18,19)15(20-10-11-4-2-1-3-5-11)21-14(23)12-6-8-13(9-7-12)22(24)25/h1-9,15,20H,10H2,(H,21,23)/t15-/m0/s1
InChIKeyDBFSSIRJZFKEPO-HNNXBMFYSA-N
XLogP3.81
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.67
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide
CID 786413
N-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide
CID 2830571
N-benzhydryl-4-nitrobenzamide
CID 676068
N-[(1S)-2,2,2-tribromo-1-(4-nitroanilino)ethyl]benzamide
CID 98092768
4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 3104207
N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide
CID 84568314
4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 5056899
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
N-[2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]benzamide
CID 4739398
4-[(4-nitrobenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 7372197
(1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine
CID 102210440
N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
CID 46933545

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide (CID 7035967) is N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide is O=C(N[C@H](NCc1ccccc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide?
The InChIKey is DBFSSIRJZFKEPO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14Cl3N3O3/c17-16(18,19)15(20-10-11-4-2-1-3-5-11)21-14(23)12-6-8-13(9-7-12)22(24)25/h1-9,15,20H,10H2,(H,21,23)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide?
N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide has a molecular weight of 402.67 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide is sourced from PubChem (CID 7035967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).