N-benzyl-4-[(3S)-3-fluoro-3-phosphanylbutan-2-yl]-N-(2,2,2-trifluoroethyl)benzamide;manganese

C20H21F4MnNOP- — CID 163970796

IUPACN-benzyl-4-[(3S)-3-fluoro-3-phosphanylbutan-2-yl]-N-(2,2,2-trifluoroethyl)benzamide;manganese
SMILESC[C-](c1ccc(C(=O)N(Cc2ccccc2)CC(F)(F)F)cc1)[C@@](C)(F)P.[Mn]
InChIInChI=1S/C20H21F4NOP.Mn/c1-14(19(2,21)27)16-8-10-17(11-9-16)18(26)25(13-20(22,23)24)12-15-6-4-3-5-7-15;/h3-11H,12-13,27H2,1-2H3;/q-1;/t19-;/m0./s1
InChIKeyICJQKZWJTUPCMC-FYZYNONXSA-N
MW453.30 g/mol
LogP5.39
Rot. Bonds6

About N-benzyl-4-[(3S)-3-fluoro-3-phosphanylbutan-2-yl]-N-(2,2,2-trifluoroethyl)benzamide;manganese

N-benzyl-4-[(3S)-3-fluoro-3-phosphanylbutan-2-yl]-N-(2,2,2-trifluoroethyl)benzamide;manganese (PubChem CID 163970796) has the molecular formula C20H21F4MnNOP- and a molecular weight of 453.30 g/mol. Its IUPAC name is N-benzyl-4-[(3S)-3-fluoro-3-phosphanylbutan-2-yl]-N-(2,2,2-trifluoroethyl)benzamide;manganese.

Molecular Properties

Compound NameN-benzyl-4-[(3S)-3-fluoro-3-phosphanylbutan-2-yl]-N-(2,2,2-trifluoroethyl)benzamide;manganese
PubChem CID163970796
Molecular FormulaC20H21F4MnNOP-
Molecular Weight453.30 g/mol
Exact Mass453.07
IUPAC NameN-benzyl-4-[(3S)-3-fluoro-3-phosphanylbutan-2-yl]-N-(2,2,2-trifluoroethyl)benzamide;manganese
SMILESC[C-](c1ccc(C(=O)N(Cc2ccccc2)CC(F)(F)F)cc1)[C@@](C)(F)P.[Mn]
InChIInChI=1S/C20H21F4NOP.Mn/c1-14(19(2,21)27)16-8-10-17(11-9-16)18(26)25(13-20(22,23)24)12-15-6-4-3-5-7-15;/h3-11H,12-13,27H2,1-2H3;/q-1;/t19-;/m0./s1
InChIKeyICJQKZWJTUPCMC-FYZYNONXSA-N
XLogP5.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-benzyl-4-ethoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 113226067
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
2-amino-N-benzyl-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 79814224
N-benzyl-2-chloro-N-(2,2,2-trifluoroethyl)furan-3-carboxamide
CID 106686196
N-benzyl-N-propyl-4-(trifluoromethoxy)benzamide
CID 71026261
N-benzyl-2,2,2-trifluoro-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)acetamide
CID 102119023
4-butyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 103915592
2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid
CID 59826363
4-amino-N-benzyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 81075244
2-amino-N-benzyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 60938216
N,N-dibenzyl-4-propan-2-ylbenzamide
CID 5101447
1-benzyl-1-[(2S)-2-hydroxy-2-methylbutyl]-3,3-dimethylurea
CID 99830823

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3S)-3-fluoro-3-phosphanylbutan-2-yl]-N-(2,2,2-trifluoroethyl)benzamide;manganese?
The IUPAC name of N-benzyl-4-[(3S)-3-fluoro-3-phosphanylbutan-2-yl]-N-(2,2,2-trifluoroethyl)benzamide;manganese (CID 163970796) is N-benzyl-4-[(3S)-3-fluoro-3-phosphanylbutan-2-yl]-N-(2,2,2-trifluoroethyl)benzamide;manganese.
What is the SMILES notation for N-benzyl-4-[(3S)-3-fluoro-3-phosphanylbutan-2-yl]-N-(2,2,2-trifluoroethyl)benzamide;manganese?
The canonical SMILES for N-benzyl-4-[(3S)-3-fluoro-3-phosphanylbutan-2-yl]-N-(2,2,2-trifluoroethyl)benzamide;manganese is C[C-](c1ccc(C(=O)N(Cc2ccccc2)CC(F)(F)F)cc1)[C@@](C)(F)P.[Mn].
What is the InChIKey of N-benzyl-4-[(3S)-3-fluoro-3-phosphanylbutan-2-yl]-N-(2,2,2-trifluoroethyl)benzamide;manganese?
The InChIKey is ICJQKZWJTUPCMC-FYZYNONXSA-N. The full InChI is InChI=1S/C20H21F4NOP.Mn/c1-14(19(2,21)27)16-8-10-17(11-9-16)18(26)25(13-20(22,23)24)12-15-6-4-3-5-7-15;/h3-11H,12-13,27H2,1-2H3;/q-1;/t19-;/m0./s1.
What are the key properties of N-benzyl-4-[(3S)-3-fluoro-3-phosphanylbutan-2-yl]-N-(2,2,2-trifluoroethyl)benzamide;manganese?
N-benzyl-4-[(3S)-3-fluoro-3-phosphanylbutan-2-yl]-N-(2,2,2-trifluoroethyl)benzamide;manganese has a molecular weight of 453.30 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3S)-3-fluoro-3-phosphanylbutan-2-yl]-N-(2,2,2-trifluoroethyl)benzamide;manganese is sourced from PubChem (CID 163970796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).