[4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol

C13H16ClFN2O4 — CID 114779331

IUPAC[4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
SMILESCC1(C)CN(c2cc(F)c(Cl)cc2[N+](=O)[O-])CC(CO)O1
InChIInChI=1S/C13H16ClFN2O4/c1-13(2)7-16(5-8(6-18)21-13)11-4-10(15)9(14)3-12(11)17(19)20/h3-4,8,18H,5-7H2,1-2H3
InChIKeyCLGMPAQCSNZXNM-UHFFFAOYSA-N
MW318.73 g/mol
LogP2.36
Rot. Bonds3

About [4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol

[4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol (PubChem CID 114779331) has the molecular formula C13H16ClFN2O4 and a molecular weight of 318.73 g/mol. Its IUPAC name is [4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
PubChem CID114779331
Molecular FormulaC13H16ClFN2O4
Molecular Weight318.73 g/mol
Exact Mass318.08
IUPAC Name[4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
SMILESCC1(C)CN(c2cc(F)c(Cl)cc2[N+](=O)[O-])CC(CO)O1
InChIInChI=1S/C13H16ClFN2O4/c1-13(2)7-16(5-8(6-18)21-13)11-4-10(15)9(14)3-12(11)17(19)20/h3-4,8,18H,5-7H2,1-2H3
InChIKeyCLGMPAQCSNZXNM-UHFFFAOYSA-N
XLogP2.36
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[4-(4-bromo-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114779458
[4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114779438
[4-(4-chloro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114779472
1-(4-chloro-5-fluoro-2-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115527
1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine
CID 66079311
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658065
1-[3-chloro-4-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]phenyl]ethanone
CID 114777207
[4-(6-chloro-5-nitropyrimidin-4-yl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114777961
1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 66078140
[4-[2-(aminomethyl)-4-chlorophenyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114776297
[6,6-dimethyl-4-[6-(methylamino)-3-nitro-2-pyridinyl]morpholin-2-yl]methanol
CID 114782729
(3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol
CID 107225312

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol?
The IUPAC name of [4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol (CID 114779331) is [4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol.
What is the SMILES notation for [4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol?
The canonical SMILES for [4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol is CC1(C)CN(c2cc(F)c(Cl)cc2[N+](=O)[O-])CC(CO)O1.
What is the InChIKey of [4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol?
The InChIKey is CLGMPAQCSNZXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O4/c1-13(2)7-16(5-8(6-18)21-13)11-4-10(15)9(14)3-12(11)17(19)20/h3-4,8,18H,5-7H2,1-2H3.
What are the key properties of [4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol?
[4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol has a molecular weight of 318.73 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol is sourced from PubChem (CID 114779331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).