2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol

C16H13F5N2O3 — CID 101398529

IUPAC2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol
SMILESCN(CCO)[C@H](c1ccc([N+](=O)[O-])cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H13F5N2O3/c1-22(6-7-24)16(8-2-4-9(5-3-8)23(25)26)10-11(17)13(19)15(21)14(20)12(10)18/h2-5,16,24H,6-7H2,1H3/t16-/m1/s1
InChIKeyNTBZZRQUFJKXPQ-MRXNPFEDSA-N
MW376.28 g/mol
LogP3.30
Rot. Bonds6

About 2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol

2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol (PubChem CID 101398529) has the molecular formula C16H13F5N2O3 and a molecular weight of 376.28 g/mol. Its IUPAC name is 2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol
PubChem CID101398529
Molecular FormulaC16H13F5N2O3
Molecular Weight376.28 g/mol
Exact Mass376.08
IUPAC Name2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol
SMILESCN(CCO)[C@H](c1ccc([N+](=O)[O-])cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H13F5N2O3/c1-22(6-7-24)16(8-2-4-9(5-3-8)23(25)26)10-11(17)13(19)15(21)14(20)12(10)18/h2-5,16,24H,6-7H2,1H3/t16-/m1/s1
InChIKeyNTBZZRQUFJKXPQ-MRXNPFEDSA-N
XLogP3.30
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol
CID 82041498
2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757552
2-[methyl-[2-(4-nitrophenyl)propyl]amino]ethanol
CID 156733865
1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene
CID 178123013
2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol
CID 175350526
12-(4-nitrophenyl)tridecan-1-ol
CID 173362113
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide
CID 84749471
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757401
N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide
CID 43573013
ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene
CID 90851100
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one
CID 67724931

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol?
The IUPAC name of 2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol (CID 101398529) is 2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol.
What is the SMILES notation for 2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol?
The canonical SMILES for 2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol is CN(CCO)[C@H](c1ccc([N+](=O)[O-])cc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol?
The InChIKey is NTBZZRQUFJKXPQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H13F5N2O3/c1-22(6-7-24)16(8-2-4-9(5-3-8)23(25)26)10-11(17)13(19)15(21)14(20)12(10)18/h2-5,16,24H,6-7H2,1H3/t16-/m1/s1.
What are the key properties of 2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol?
2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol has a molecular weight of 376.28 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol is sourced from PubChem (CID 101398529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).