2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide

C16H12ClF3N2O4 — CID 90498003

IUPAC2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
SMILESO=C(NCC(O)(c1ccccc1)C(F)(F)F)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H12ClF3N2O4/c17-13-8-11(22(25)26)6-7-12(13)14(23)21-9-15(24,16(18,19)20)10-4-2-1-3-5-10/h1-8,24H,9H2,(H,21,23)
InChIKeyDBKYEZBNXHZCID-UHFFFAOYSA-N
MW388.73 g/mol
LogP3.43
Rot. Bonds5

About 2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide

2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide (PubChem CID 90498003) has the molecular formula C16H12ClF3N2O4 and a molecular weight of 388.73 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
PubChem CID90498003
Molecular FormulaC16H12ClF3N2O4
Molecular Weight388.73 g/mol
Exact Mass388.04
IUPAC Name2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
SMILESO=C(NCC(O)(c1ccccc1)C(F)(F)F)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H12ClF3N2O4/c17-13-8-11(22(25)26)6-7-12(13)14(23)21-9-15(24,16(18,19)20)10-4-2-1-3-5-10/h1-8,24H,9H2,(H,21,23)
InChIKeyDBKYEZBNXHZCID-UHFFFAOYSA-N
XLogP3.43
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-fluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
CID 90497973
2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875
2-chloro-N-[2-(3-chlorophenyl)-2-methoxypropyl]-4-nitrobenzamide
CID 90599943
N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119640742
2-chloro-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
CID 4827643
2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide
CID 90605057
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217
2-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-nitrobenzamide
CID 115359343
2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide
CID 134418769
2-bromo-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 155490129
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide?
The IUPAC name of 2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide (CID 90498003) is 2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide is O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide?
The InChIKey is DBKYEZBNXHZCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O4/c17-13-8-11(22(25)26)6-7-12(13)14(23)21-9-15(24,16(18,19)20)10-4-2-1-3-5-10/h1-8,24H,9H2,(H,21,23).
What are the key properties of 2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide?
2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide has a molecular weight of 388.73 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide is sourced from PubChem (CID 90498003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).