butan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid

C12H16F3O5P — CID 88750216

IUPACbutan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)C(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H16F3O5P/c1-3-8(2)20-21(17,18)11(16)9-4-6-10(7-5-9)19-12(13,14)15/h4-8,11,16H,3H2,1-2H3,(H,17,18)
InChIKeyGRBWFCUNJUVILB-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.58
Rot. Bonds6

About butan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid

butan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid (PubChem CID 88750216) has the molecular formula C12H16F3O5P and a molecular weight of 328.22 g/mol. Its IUPAC name is butan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid
PubChem CID88750216
Molecular FormulaC12H16F3O5P
Molecular Weight328.22 g/mol
Exact Mass328.07
IUPAC Namebutan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)C(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H16F3O5P/c1-3-8(2)20-21(17,18)11(16)9-4-6-10(7-5-9)19-12(13,14)15/h4-8,11,16H,3H2,1-2H3,(H,17,18)
InChIKeyGRBWFCUNJUVILB-UHFFFAOYSA-N
XLogP3.58
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 107892620
[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]azanide
CID 162105991
1-(1-bromopropyl)-4-(trifluoromethoxy)benzene
CID 53466431
2-[4-(trifluoromethoxy)phenoxy]pentan-3-ol
CID 154277404
N-(4-butan-2-ylphenyl)-4-(trifluoromethoxy)benzamide
CID 3323954
3-amino-1-[4-(trifluoromethoxy)phenyl]butan-1-ol
CID 81463053
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butan-2-amine
CID 43190319
2-ethoxy-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 79566446
2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 61024530
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
3-methyl-1-[4-(trifluoromethoxy)phenyl]hexan-1-ol
CID 65148408
(S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine
CID 171191830

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid (CID 88750216) is butan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid is CCC(C)OP(=O)(O)C(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of butan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid?
The InChIKey is GRBWFCUNJUVILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3O5P/c1-3-8(2)20-21(17,18)11(16)9-4-6-10(7-5-9)19-12(13,14)15/h4-8,11,16H,3H2,1-2H3,(H,17,18).
What are the key properties of butan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid?
butan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid has a molecular weight of 328.22 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid is sourced from PubChem (CID 88750216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).