3-chloro-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]aniline

C19H24ClFNO3P — CID 21210974

IUPAC3-chloro-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]aniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1cccc(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C19H24ClFNO3P/c1-13(2)24-26(23,25-14(3)4)19(15-8-10-17(21)11-9-15)22-18-7-5-6-16(20)12-18/h5-14,19,22H,1-4H3
InChIKeyLRJNOHKIBKWGQK-UHFFFAOYSA-N
MW399.83 g/mol
LogP6.63
Rot. Bonds8

About 3-chloro-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]aniline

3-chloro-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]aniline (PubChem CID 21210974) has the molecular formula C19H24ClFNO3P and a molecular weight of 399.83 g/mol. Its IUPAC name is 3-chloro-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]aniline
PubChem CID21210974
Molecular FormulaC19H24ClFNO3P
Molecular Weight399.83 g/mol
Exact Mass399.12
IUPAC Name3-chloro-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]aniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1cccc(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C19H24ClFNO3P/c1-13(2)24-26(23,25-14(3)4)19(15-8-10-17(21)11-9-15)22-18-7-5-6-16(20)12-18/h5-14,19,22H,1-4H3
InChIKeyLRJNOHKIBKWGQK-UHFFFAOYSA-N
XLogP6.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]aniline?
The IUPAC name of 3-chloro-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]aniline (CID 21210974) is 3-chloro-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]aniline is CC(C)OP(=O)(OC(C)C)C(Nc1cccc(Cl)c1)c1ccc(F)cc1.
What is the InChIKey of 3-chloro-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]aniline?
The InChIKey is LRJNOHKIBKWGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFNO3P/c1-13(2)24-26(23,25-14(3)4)19(15-8-10-17(21)11-9-15)22-18-7-5-6-16(20)12-18/h5-14,19,22H,1-4H3.
What are the key properties of 3-chloro-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]aniline?
3-chloro-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]aniline has a molecular weight of 399.83 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]aniline is sourced from PubChem (CID 21210974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).