butyl(2-phenylethyl)phosphinic acid;iron

C12H19FeO2P — CID 159791741

IUPACbutyl(2-phenylethyl)phosphinic acid;iron
SMILESCCCCP(=O)(O)CCc1ccccc1.[Fe]
InChIInChI=1S/C12H19O2P.Fe/c1-2-3-10-15(13,14)11-9-12-7-5-4-6-8-12;/h4-8H,2-3,9-11H2,1H3,(H,13,14);
InChIKeyNIQLIQOFSIZRBZ-UHFFFAOYSA-N
MW282.10 g/mol
LogP3.30
Rot. Bonds6

About butyl(2-phenylethyl)phosphinic acid;iron

butyl(2-phenylethyl)phosphinic acid;iron (PubChem CID 159791741) has the molecular formula C12H19FeO2P and a molecular weight of 282.10 g/mol. Its IUPAC name is butyl(2-phenylethyl)phosphinic acid;iron.

Molecular Properties

Compound Namebutyl(2-phenylethyl)phosphinic acid;iron
PubChem CID159791741
Molecular FormulaC12H19FeO2P
Molecular Weight282.10 g/mol
Exact Mass282.05
IUPAC Namebutyl(2-phenylethyl)phosphinic acid;iron
SMILESCCCCP(=O)(O)CCc1ccccc1.[Fe]
InChIInChI=1S/C12H19O2P.Fe/c1-2-3-10-15(13,14)11-9-12-7-5-4-6-8-12;/h4-8H,2-3,9-11H2,1H3,(H,13,14);
InChIKeyNIQLIQOFSIZRBZ-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-aminopropyl(2-phenylethyl)phosphinic acid;hydrochloride
CID 6602756
butoxy(2-phenylethyl)phosphinic acid
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CID 11087049
2-aminoethyl(2-phenylethyl)phosphinic acid
CID 949642
butyl-[4-(3-chlorophenyl)butyl]phosphinic acid
CID 172814353
butylbenzene;carbonic acid
CID 158278492
[(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid
CID 67394631
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CID 46213969
carbonic acid;pentylbenzene
CID 157127683
nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173454942
nonylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 87186209
butylbenzene;hydroxylamine
CID 175142403

Frequently Asked Questions

What is the IUPAC name of butyl(2-phenylethyl)phosphinic acid;iron?
The IUPAC name of butyl(2-phenylethyl)phosphinic acid;iron (CID 159791741) is butyl(2-phenylethyl)phosphinic acid;iron.
What is the SMILES notation for butyl(2-phenylethyl)phosphinic acid;iron?
The canonical SMILES for butyl(2-phenylethyl)phosphinic acid;iron is CCCCP(=O)(O)CCc1ccccc1.[Fe].
What is the InChIKey of butyl(2-phenylethyl)phosphinic acid;iron?
The InChIKey is NIQLIQOFSIZRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O2P.Fe/c1-2-3-10-15(13,14)11-9-12-7-5-4-6-8-12;/h4-8H,2-3,9-11H2,1H3,(H,13,14);.
What are the key properties of butyl(2-phenylethyl)phosphinic acid;iron?
butyl(2-phenylethyl)phosphinic acid;iron has a molecular weight of 282.10 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(2-phenylethyl)phosphinic acid;iron is sourced from PubChem (CID 159791741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).