2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol

C24H25FNO2P — CID 132551523

IUPAC2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol
SMILESC=C(C)C(CO)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H25FNO2P/c1-18(2)23(17-27)24(19-13-15-20(25)16-14-19)26-29(28,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23-24,27H,1,17H2,2H3,(H,26,28)
InChIKeyLOBXBDXPBIHFIL-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.57
Rot. Bonds8

About 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol

2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol (PubChem CID 132551523) has the molecular formula C24H25FNO2P and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol.

Molecular Properties

Compound Name2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol
PubChem CID132551523
Molecular FormulaC24H25FNO2P
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol
SMILESC=C(C)C(CO)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H25FNO2P/c1-18(2)23(17-27)24(19-13-15-20(25)16-14-19)26-29(28,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23-24,27H,1,17H2,2H3,(H,26,28)
InChIKeyLOBXBDXPBIHFIL-UHFFFAOYSA-N
XLogP4.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(diphenylphosphorylamino)-(3-methylphenyl)methyl]-3-methylbut-3-en-1-ol
CID 132551525
methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate
CID 11407198
2-(diphenylphosphorylamino)-3-methylbutan-1-ol
CID 23241768
(1R,2R)-N-diphenylphosphoryl-N'-[(4-methoxyphenyl)methyl]-1,2-diphenylethane-1,2-diamine
CID 163522190
3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one
CID 12024911
N-diphenylphosphoryl-4-fluoroaniline
CID 23234466
(2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one
CID 101242769
N-[(4-fluorophenyl)-phenylmethyl]-2-methylprop-2-en-1-amine
CID 115588694
tris(triethylsilyl)silyl 3-(diphenylphosphorylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 102528620
(R)-[ethoxy(phenyl)phosphoryl]-(4-fluorophenyl)methanol
CID 11860165
2-(diphenylphosphorylamino)-2-(4-methylphenyl)-1-phenylethanone
CID 101360122
(1S)-N-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-amine
CID 101087200

Frequently Asked Questions

What is the IUPAC name of 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol?
The IUPAC name of 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol (CID 132551523) is 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol.
What is the SMILES notation for 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol?
The canonical SMILES for 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol is C=C(C)C(CO)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol?
The InChIKey is LOBXBDXPBIHFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FNO2P/c1-18(2)23(17-27)24(19-13-15-20(25)16-14-19)26-29(28,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23-24,27H,1,17H2,2H3,(H,26,28).
What are the key properties of 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol?
2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol has a molecular weight of 409.44 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol is sourced from PubChem (CID 132551523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).