2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole

C15H15F3N2O2 — CID 166440931

IUPAC2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole
SMILESO=[N+]([O-])C[C@](CCc1ccccc1)(c1ccc[nH]1)C(F)(F)F
InChIInChI=1S/C15H15F3N2O2/c16-15(17,18)14(11-20(21)22,13-7-4-10-19-13)9-8-12-5-2-1-3-6-12/h1-7,10,19H,8-9,11H2/t14-/m1/s1
InChIKeyIYGLVCZILWVFPS-CQSZACIVSA-N
MW312.29 g/mol
LogP3.72
Rot. Bonds6

About 2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole

2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole (PubChem CID 166440931) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole.

Molecular Properties

Compound Name2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole
PubChem CID166440931
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole
SMILESO=[N+]([O-])C[C@](CCc1ccccc1)(c1ccc[nH]1)C(F)(F)F
InChIInChI=1S/C15H15F3N2O2/c16-15(17,18)14(11-20(21)22,13-7-4-10-19-13)9-8-12-5-2-1-3-6-12/h1-7,10,19H,8-9,11H2/t14-/m1/s1
InChIKeyIYGLVCZILWVFPS-CQSZACIVSA-N
XLogP3.72
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol
CID 166448616
2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene
CID 134952384
(2R)-1,1,1-trifluoro-3-nitro-2-phenyl-N-(2-phenylethyl)propan-2-amine
CID 147733152
2-nitro-2-(2-phenylethyl)propane-1,3-diol
CID 66837691
ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate
CID 11780490
methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate
CID 122214202
1-(2-phenylethyl)-4-(3,3,3-trifluoropropyl)benzene
CID 12783381
1-fluoro-4-[2-[(4-fluorophenyl)methyl]-2-methyl-4-phenylbutyl]benzene
CID 46185525
[3-(benzenesulfonyl)-3,3-difluoropropyl]benzene
CID 11335440
(2R)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoic acid
CID 125180929
sulfuryl dichloride;3,3,3-trifluoropropylbenzene
CID 174656156
3,3-difluoro-3-(1H-pyrrol-2-yl)propan-1-amine
CID 116838553

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole?
The IUPAC name of 2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole (CID 166440931) is 2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole.
What is the SMILES notation for 2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole?
The canonical SMILES for 2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole is O=[N+]([O-])C[C@](CCc1ccccc1)(c1ccc[nH]1)C(F)(F)F.
What is the InChIKey of 2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole?
The InChIKey is IYGLVCZILWVFPS-CQSZACIVSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c16-15(17,18)14(11-20(21)22,13-7-4-10-19-13)9-8-12-5-2-1-3-6-12/h1-7,10,19H,8-9,11H2/t14-/m1/s1.
What are the key properties of 2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole?
2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole has a molecular weight of 312.29 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole is sourced from PubChem (CID 166440931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).