4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium

C30H30F9NO2P+ — CID 158989820

IUPAC4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium
SMILESCC(C)(C)OC(=O)NCCCC[P+](c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H29F9NO2P/c1-27(2,3)42-26(41)40-18-4-5-19-43(23-12-6-20(7-13-23)28(31,32)33,24-14-8-21(9-15-24)29(34,35)36)25-16-10-22(11-17-25)30(37,38)39/h6-17H,4-5,18-19H2,1-3H3/p+1
InChIKeyJQADANBUVXYZFR-UHFFFAOYSA-O
MW638.53 g/mol
LogP8.34
Rot. Bonds8

About 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium

4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium (PubChem CID 158989820) has the molecular formula C30H30F9NO2P+ and a molecular weight of 638.53 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium
PubChem CID158989820
Molecular FormulaC30H30F9NO2P+
Molecular Weight638.53 g/mol
Exact Mass638.19
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium
SMILESCC(C)(C)OC(=O)NCCCC[P+](c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H29F9NO2P/c1-27(2,3)42-26(41)40-18-4-5-19-43(23-12-6-20(7-13-23)28(31,32)33,24-14-8-21(9-15-24)29(34,35)36)25-16-10-22(11-17-25)30(37,38)39/h6-17H,4-5,18-19H2,1-3H3/p+1
InChIKeyJQADANBUVXYZFR-UHFFFAOYSA-O
XLogP8.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.53
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-(2-fluorophenyl)phenyl]-2-phenylethyl]carbamate
CID 57240796
tert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate
CID 130381474
tert-butyl N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]carbamate
CID 141357743
tert-butyl N-[(E,2S)-1,1,1-trifluoro-5-phenylpent-4-en-2-yl]carbamate
CID 141501358
tert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene
CID 143747626
tert-butyl N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]carbamate;(2R)-3,3-difluoro-4-phenylbutan-2-amine
CID 161839669
tert-butyl N-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]carbamate
CID 15145878
4-t-Boc-amino-1,7-diphenyl-1,6-heptadiene
CID 101166481
tert-butyl (S)-(2-(diphenylphosphanyl)-1-phenylethyl)carbamate
CID 164511127
tert-butyl N-[(1S)-2-diphenylphosphanyl-1-phenylethyl]carbamate
CID 164679044
tert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-phenyldodecyl)carbamate
CID 101841334
tert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate
CID 102171909

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium (CID 158989820) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium is CC(C)(C)OC(=O)NCCCC[P+](c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium?
The InChIKey is JQADANBUVXYZFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H29F9NO2P/c1-27(2,3)42-26(41)40-18-4-5-19-43(23-12-6-20(7-13-23)28(31,32)33,24-14-8-21(9-15-24)29(34,35)36)25-16-10-22(11-17-25)30(37,38)39/h6-17H,4-5,18-19H2,1-3H3/p+1.
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium?
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium has a molecular weight of 638.53 g/mol, XLogP of 8.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium is sourced from PubChem (CID 158989820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).