[6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid

C14H19FN2O5 — CID 175236486

IUPAC[6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid
SMILESCC(C)(CCCCOc1ccc([N+](=O)[O-])c(F)c1)NC(=O)O
InChIInChI=1S/C14H19FN2O5/c1-14(2,16-13(18)19)7-3-4-8-22-10-5-6-12(17(20)21)11(15)9-10/h5-6,9,16H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyUPGDIPDZBIDKCW-UHFFFAOYSA-N
MW314.31 g/mol
LogP3.33
Rot. Bonds8

About [6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid

[6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid (PubChem CID 175236486) has the molecular formula C14H19FN2O5 and a molecular weight of 314.31 g/mol. Its IUPAC name is [6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid
PubChem CID175236486
Molecular FormulaC14H19FN2O5
Molecular Weight314.31 g/mol
Exact Mass314.13
IUPAC Name[6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid
SMILESCC(C)(CCCCOc1ccc([N+](=O)[O-])c(F)c1)NC(=O)O
InChIInChI=1S/C14H19FN2O5/c1-14(2,16-13(18)19)7-3-4-8-22-10-5-6-12(17(20)21)11(15)9-10/h5-6,9,16H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyUPGDIPDZBIDKCW-UHFFFAOYSA-N
XLogP3.33
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608
2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene
CID 115777007
N-(1-amino-2-methylpropan-2-yl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 119523608
(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 55236912
4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-fluoro-1-nitrobenzene
CID 106440888
N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine
CID 22014733
2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid
CID 62113975
4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene
CID 64995464
N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 78989504
N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 47449672
ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate
CID 103484937
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320

Frequently Asked Questions

What is the IUPAC name of [6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid?
The IUPAC name of [6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid (CID 175236486) is [6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid.
What is the SMILES notation for [6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid?
The canonical SMILES for [6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid is CC(C)(CCCCOc1ccc([N+](=O)[O-])c(F)c1)NC(=O)O.
What is the InChIKey of [6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid?
The InChIKey is UPGDIPDZBIDKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O5/c1-14(2,16-13(18)19)7-3-4-8-22-10-5-6-12(17(20)21)11(15)9-10/h5-6,9,16H,3-4,7-8H2,1-2H3,(H,18,19).
What are the key properties of [6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid?
[6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid has a molecular weight of 314.31 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid is sourced from PubChem (CID 175236486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).