1-bis(benzylamino)phosphoryl-2,2,2-trichloroethanone

C16H16Cl3N2O2P — CID 102482763

IUPAC1-bis(benzylamino)phosphoryl-2,2,2-trichloroethanone
SMILESO=C(C(Cl)(Cl)Cl)P(=O)(NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C16H16Cl3N2O2P/c17-16(18,19)15(22)24(23,20-11-13-7-3-1-4-8-13)21-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,20,21,23)
InChIKeyYMDXTXLJWVKYBE-UHFFFAOYSA-N
MW405.65 g/mol
LogP4.66
Rot. Bonds7

About 1-bis(benzylamino)phosphoryl-2,2,2-trichloroethanone

1-bis(benzylamino)phosphoryl-2,2,2-trichloroethanone (PubChem CID 102482763) has the molecular formula C16H16Cl3N2O2P and a molecular weight of 405.65 g/mol. Its IUPAC name is 1-bis(benzylamino)phosphoryl-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-bis(benzylamino)phosphoryl-2,2,2-trichloroethanone
PubChem CID102482763
Molecular FormulaC16H16Cl3N2O2P
Molecular Weight405.65 g/mol
Exact Mass404.00
IUPAC Name1-bis(benzylamino)phosphoryl-2,2,2-trichloroethanone
SMILESO=C(C(Cl)(Cl)Cl)P(=O)(NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C16H16Cl3N2O2P/c17-16(18,19)15(22)24(23,20-11-13-7-3-1-4-8-13)21-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,20,21,23)
InChIKeyYMDXTXLJWVKYBE-UHFFFAOYSA-N
XLogP4.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.65
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-dimethylphosphoryl-1-phenylmethanamine
CID 163638802
N-dimethoxyphosphoryl-1-phenylmethanamine
CID 10954934
benzene;benzylurea;hydrazine
CID 68793593
N-benzyl-3-chloropropanamide
CID 10391
1-N,2-N,3-N-tribenzylbenzene-1,2,3-tricarboxamide
CID 70015173
N-[(benzylamino)-ethoxyphosphoryl]-1-phenylmethanamine
CID 13438203
N-benzyl-3-chloropropanamide;oxalic acid
CID 70111231
lithium;N-benzyl-3-chloropropanamide;hydride
CID 173211913
potassium;N-benzyl-3-chloropropanamide;hydride
CID 173065814
N-benzyl-7-selenabicyclo[4.1.0]hepta-1,3,5-triene-2-carboxamide
CID 88509492
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099
N-[phenoxy(phenyl)phosphoryl]-1-phenylmethanamine
CID 143869037

Frequently Asked Questions

What is the IUPAC name of 1-bis(benzylamino)phosphoryl-2,2,2-trichloroethanone?
The IUPAC name of 1-bis(benzylamino)phosphoryl-2,2,2-trichloroethanone (CID 102482763) is 1-bis(benzylamino)phosphoryl-2,2,2-trichloroethanone.
What is the SMILES notation for 1-bis(benzylamino)phosphoryl-2,2,2-trichloroethanone?
The canonical SMILES for 1-bis(benzylamino)phosphoryl-2,2,2-trichloroethanone is O=C(C(Cl)(Cl)Cl)P(=O)(NCc1ccccc1)NCc1ccccc1.
What is the InChIKey of 1-bis(benzylamino)phosphoryl-2,2,2-trichloroethanone?
The InChIKey is YMDXTXLJWVKYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3N2O2P/c17-16(18,19)15(22)24(23,20-11-13-7-3-1-4-8-13)21-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,20,21,23).
What are the key properties of 1-bis(benzylamino)phosphoryl-2,2,2-trichloroethanone?
1-bis(benzylamino)phosphoryl-2,2,2-trichloroethanone has a molecular weight of 405.65 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(benzylamino)phosphoryl-2,2,2-trichloroethanone is sourced from PubChem (CID 102482763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).