butan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid

C18H20F3N2O4P — CID 87917178

IUPACbutan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)c1ccccc1NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H20F3N2O4P/c1-3-12(2)27-28(25,26)16-11-7-6-10-15(16)23-17(24)22-14-9-5-4-8-13(14)18(19,20)21/h4-12H,3H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyIQFXCTGMZKOOMB-UHFFFAOYSA-N
MW416.34 g/mol
LogP4.98
Rot. Bonds6

About butan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid

butan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid (PubChem CID 87917178) has the molecular formula C18H20F3N2O4P and a molecular weight of 416.34 g/mol. Its IUPAC name is butan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid
PubChem CID87917178
Molecular FormulaC18H20F3N2O4P
Molecular Weight416.34 g/mol
Exact Mass416.11
IUPAC Namebutan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)c1ccccc1NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H20F3N2O4P/c1-3-12(2)27-28(25,26)16-11-7-6-10-15(16)23-17(24)22-14-9-5-4-8-13(14)18(19,20)21/h4-12H,3H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyIQFXCTGMZKOOMB-UHFFFAOYSA-N
XLogP4.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-methyl-N-[2-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 52986036
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 79023676
2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65219510
1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 51944178
3-(ethylamino)-2-methyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 62853226
3-(aminomethyl)-N-[2-(trifluoromethyl)phenyl]pentanamide
CID 81071261
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 111472761
ethyl 2-[2-(trifluoromethyl)anilino]propanoate
CID 55031551
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 66106705
(2S)-2-ethyl-N-[2-(trifluoromethyl)phenyl]hexanamide
CID 7321292

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid (CID 87917178) is butan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid is CCC(C)OP(=O)(O)c1ccccc1NC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of butan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid?
The InChIKey is IQFXCTGMZKOOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N2O4P/c1-3-12(2)27-28(25,26)16-11-7-6-10-15(16)23-17(24)22-14-9-5-4-8-13(14)18(19,20)21/h4-12H,3H2,1-2H3,(H,25,26)(H2,22,23,24).
What are the key properties of butan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid?
butan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid has a molecular weight of 416.34 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid is sourced from PubChem (CID 87917178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).