1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone

C18H18Cl2N2O3 — CID 162663987

IUPAC1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone
SMILESCC(C)(C)c1ccc(Nc2ccc(C(=O)C(Cl)Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18Cl2N2O3/c1-18(2,3)12-5-7-13(8-6-12)21-14-9-4-11(16(23)17(19)20)10-15(14)22(24)25/h4-10,17,21H,1-3H3
InChIKeyXOVDPDUYPPBDFK-UHFFFAOYSA-N
MW381.26 g/mol
LogP5.62
Rot. Bonds5

About 1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone

1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone (PubChem CID 162663987) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is 1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone.

Molecular Properties

Compound Name1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone
PubChem CID162663987
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Name1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone
SMILESCC(C)(C)c1ccc(Nc2ccc(C(=O)C(Cl)Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18Cl2N2O3/c1-18(2,3)12-5-7-13(8-6-12)21-14-9-4-11(16(23)17(19)20)10-15(14)22(24)25/h4-10,17,21H,1-3H3
InChIKeyXOVDPDUYPPBDFK-UHFFFAOYSA-N
XLogP5.62
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.26
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-anilino-3-nitrobenzoic acid
CID 3824366
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
4-(4-fluoroanilino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 91590330
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-(4-formyl-2-nitroanilino)benzoic acid
CID 118007755
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
CID 143133205
4-(3,4-dimethylanilino)-3-nitrobenzamide
CID 4876320
[2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone
CID 18358094

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone?
The IUPAC name of 1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone (CID 162663987) is 1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone.
What is the SMILES notation for 1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone?
The canonical SMILES for 1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone is CC(C)(C)c1ccc(Nc2ccc(C(=O)C(Cl)Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone?
The InChIKey is XOVDPDUYPPBDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c1-18(2,3)12-5-7-13(8-6-12)21-14-9-4-11(16(23)17(19)20)10-15(14)22(24)25/h4-10,17,21H,1-3H3.
What are the key properties of 1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone?
1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone has a molecular weight of 381.26 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone is sourced from PubChem (CID 162663987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).