4-[[3,3-dimethylbutan-2-yloxy(fluoro)phosphoryl]methyl]aniline

C13H21FNO2P — CID 87337871

IUPAC4-[[3,3-dimethylbutan-2-yloxy(fluoro)phosphoryl]methyl]aniline
SMILESCC(OP(=O)(F)Cc1ccc(N)cc1)C(C)(C)C
InChIInChI=1S/C13H21FNO2P/c1-10(13(2,3)4)17-18(14,16)9-11-5-7-12(15)8-6-11/h5-8,10H,9,15H2,1-4H3
InChIKeyJTGFWHWEKDNVKT-UHFFFAOYSA-N
MW273.29 g/mol
LogP4.38
Rot. Bonds4

About 4-[[3,3-dimethylbutan-2-yloxy(fluoro)phosphoryl]methyl]aniline

4-[[3,3-dimethylbutan-2-yloxy(fluoro)phosphoryl]methyl]aniline (PubChem CID 87337871) has the molecular formula C13H21FNO2P and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[[3,3-dimethylbutan-2-yloxy(fluoro)phosphoryl]methyl]aniline.

Molecular Properties

Compound Name4-[[3,3-dimethylbutan-2-yloxy(fluoro)phosphoryl]methyl]aniline
PubChem CID87337871
Molecular FormulaC13H21FNO2P
Molecular Weight273.29 g/mol
Exact Mass273.13
IUPAC Name4-[[3,3-dimethylbutan-2-yloxy(fluoro)phosphoryl]methyl]aniline
SMILESCC(OP(=O)(F)Cc1ccc(N)cc1)C(C)(C)C
InChIInChI=1S/C13H21FNO2P/c1-10(13(2,3)4)17-18(14,16)9-11-5-7-12(15)8-6-11/h5-8,10H,9,15H2,1-4H3
InChIKeyJTGFWHWEKDNVKT-UHFFFAOYSA-N
XLogP4.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,3-dimethylbutan-2-yloxy(fluoro)phosphoryl]methyl]aniline?
The IUPAC name of 4-[[3,3-dimethylbutan-2-yloxy(fluoro)phosphoryl]methyl]aniline (CID 87337871) is 4-[[3,3-dimethylbutan-2-yloxy(fluoro)phosphoryl]methyl]aniline.
What is the SMILES notation for 4-[[3,3-dimethylbutan-2-yloxy(fluoro)phosphoryl]methyl]aniline?
The canonical SMILES for 4-[[3,3-dimethylbutan-2-yloxy(fluoro)phosphoryl]methyl]aniline is CC(OP(=O)(F)Cc1ccc(N)cc1)C(C)(C)C.
What is the InChIKey of 4-[[3,3-dimethylbutan-2-yloxy(fluoro)phosphoryl]methyl]aniline?
The InChIKey is JTGFWHWEKDNVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FNO2P/c1-10(13(2,3)4)17-18(14,16)9-11-5-7-12(15)8-6-11/h5-8,10H,9,15H2,1-4H3.
What are the key properties of 4-[[3,3-dimethylbutan-2-yloxy(fluoro)phosphoryl]methyl]aniline?
4-[[3,3-dimethylbutan-2-yloxy(fluoro)phosphoryl]methyl]aniline has a molecular weight of 273.29 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,3-dimethylbutan-2-yloxy(fluoro)phosphoryl]methyl]aniline is sourced from PubChem (CID 87337871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).