4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane

C19H28FN2O2P — CID 174920168

IUPAC4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane
SMILESCC(OP(C)(=O)F)C(C)(C)C.Nc1ccc(-c2ccc(N)cc2)cc1
InChIInChI=1S/C12H12N2.C7H16FO2P/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-6(7(2,3)4)10-11(5,8)9/h1-8H,13-14H2;6H,1-5H3
InChIKeyPOEGUDPCNHXQEB-UHFFFAOYSA-N
MW366.42 g/mol
LogP5.75
Rot. Bonds3

About 4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane

4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane (PubChem CID 174920168) has the molecular formula C19H28FN2O2P and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane.

Molecular Properties

Compound Name4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane
PubChem CID174920168
Molecular FormulaC19H28FN2O2P
Molecular Weight366.42 g/mol
Exact Mass366.19
IUPAC Name4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane
SMILESCC(OP(C)(=O)F)C(C)(C)C.Nc1ccc(-c2ccc(N)cc2)cc1
InChIInChI=1S/C12H12N2.C7H16FO2P/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-6(7(2,3)4)10-11(5,8)9/h1-8H,13-14H2;6H,1-5H3
InChIKeyPOEGUDPCNHXQEB-UHFFFAOYSA-N
XLogP5.75
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl p-aminobenzylphosphonate
CID 88358
Phosphoric acid, monomethyl ester, compd. with 4-tert-dodecylbenzenamine (1:2)
CID 105221
Phosphoric acid, dibutyl ester, compd. with 4-tetrapropylenebenzenamine (1:1)
CID 109502
Phosphoric acid, monobutyl ester, compd. with 4-tetrapropylenebenzenamine (1:2)
CID 109680
4,4'-Methylenedianiline--2-methyloxirane (1/1)
CID 6455563
p-Amino-phenyl soman
CID 87337871
4-[(Z)-2-diethoxyphosphoryl-1-fluoroethenyl]aniline
CID 178338898
Diisopropyl p-tolylphosphoramidate
CID 1596897
N-[ethoxy(1-phenylethenyl)phosphoryl]aniline
CID 118202181
N-diethoxyphosphoryl-4-phenyl-aniline
CID 392913
4-[4-(Diethoxyphosphorylamino)phenyl]aniline
CID 392914
2-Diethoxyphosphoryl-4-phenyl-aniline
CID 392915

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane?
The IUPAC name of 4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane (CID 174920168) is 4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane.
What is the SMILES notation for 4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane?
The canonical SMILES for 4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane is CC(OP(C)(=O)F)C(C)(C)C.Nc1ccc(-c2ccc(N)cc2)cc1.
What is the InChIKey of 4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane?
The InChIKey is POEGUDPCNHXQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.C7H16FO2P/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-6(7(2,3)4)10-11(5,8)9/h1-8H,13-14H2;6H,1-5H3.
What are the key properties of 4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane?
4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane has a molecular weight of 366.42 g/mol, XLogP of 5.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)aniline;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane is sourced from PubChem (CID 174920168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).