trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide

C11H13BF4NO2- — CID 86810523

IUPACtrifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide
SMILESCC(C)(C)OC(=O)Nc1ccc([B-](F)(F)F)c(F)c1
InChIInChI=1S/C11H13BF4NO2/c1-11(2,3)19-10(18)17-7-4-5-8(9(13)6-7)12(14,15)16/h4-6H,1-3H3,(H,17,18)/q-1
InChIKeyPHHPNNAVCNHLCJ-UHFFFAOYSA-N
MW278.03 g/mol
LogP3.23
Rot. Bonds2

About trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide

trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide (PubChem CID 86810523) has the molecular formula C11H13BF4NO2- and a molecular weight of 278.03 g/mol. Its IUPAC name is trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide
PubChem CID86810523
Molecular FormulaC11H13BF4NO2-
Molecular Weight278.03 g/mol
Exact Mass278.10
IUPAC Nametrifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide
SMILESCC(C)(C)OC(=O)Nc1ccc([B-](F)(F)F)c(F)c1
InChIInChI=1S/C11H13BF4NO2/c1-11(2,3)19-10(18)17-7-4-5-8(9(13)6-7)12(14,15)16/h4-6H,1-3H3,(H,17,18)/q-1
InChIKeyPHHPNNAVCNHLCJ-UHFFFAOYSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.03
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
potassium trifluoro-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide
CID 74787607
tert-butyl N-(3-cyclopropyl-4-fluorophenyl)carbamate
CID 130848962
tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate
CID 166779946
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-(3-acetyl-4-hydroxyphenyl)carbamate
CID 18782933
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562
2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 176681654
tert-butyl N-[3-(3-fluoro-4-hydroxyphenyl)phenyl]carbamate
CID 53219774
tert-butyl N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]carbamate
CID 9210708
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267

Frequently Asked Questions

What is the IUPAC name of trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide?
The IUPAC name of trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide (CID 86810523) is trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide.
What is the SMILES notation for trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide?
The canonical SMILES for trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide is CC(C)(C)OC(=O)Nc1ccc([B-](F)(F)F)c(F)c1.
What is the InChIKey of trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide?
The InChIKey is PHHPNNAVCNHLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BF4NO2/c1-11(2,3)19-10(18)17-7-4-5-8(9(13)6-7)12(14,15)16/h4-6H,1-3H3,(H,17,18)/q-1.
What are the key properties of trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide?
trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide has a molecular weight of 278.03 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide is sourced from PubChem (CID 86810523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).