[1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid

C14H20BrFN2O3 — CID 135282359

IUPAC[1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(C)CC(C)(COc1ccc(Br)nc1CF)NC(=O)O
InChIInChI=1S/C14H20BrFN2O3/c1-9(2)6-14(3,18-13(19)20)8-21-11-4-5-12(15)17-10(11)7-16/h4-5,9,18H,6-8H2,1-3H3,(H,19,20)
InChIKeyJRPGSTNHWPHWHN-UHFFFAOYSA-N
MW363.23 g/mol
LogP3.76
Rot. Bonds7

About [1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid

[1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid (PubChem CID 135282359) has the molecular formula C14H20BrFN2O3 and a molecular weight of 363.23 g/mol. Its IUPAC name is [1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
PubChem CID135282359
Molecular FormulaC14H20BrFN2O3
Molecular Weight363.23 g/mol
Exact Mass362.06
IUPAC Name[1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(C)CC(C)(COc1ccc(Br)nc1CF)NC(=O)O
InChIInChI=1S/C14H20BrFN2O3/c1-9(2)6-14(3,18-13(19)20)8-21-11-4-5-12(15)17-10(11)7-16/h4-5,9,18H,6-8H2,1-3H3,(H,19,20)
InChIKeyJRPGSTNHWPHWHN-UHFFFAOYSA-N
XLogP3.76
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-[[2-(fluoromethyl)-6-[2-(fluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135282398
[1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284593
tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 135390391
[1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419749
[1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419779
[1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118420236
[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284692
methyl N-[4-[5-(2-amino-2,4-dimethylpentoxy)-6-(fluoromethyl)-2-pyridinyl]pyrimidin-2-yl]carbamate
CID 135390521
[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284490
tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320127
[1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284754
[2,4-dimethyl-1-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284842

Frequently Asked Questions

What is the IUPAC name of [1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The IUPAC name of [1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid (CID 135282359) is [1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The canonical SMILES for [1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid is CC(C)CC(C)(COc1ccc(Br)nc1CF)NC(=O)O.
What is the InChIKey of [1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The InChIKey is JRPGSTNHWPHWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O3/c1-9(2)6-14(3,18-13(19)20)8-21-11-4-5-12(15)17-10(11)7-16/h4-5,9,18H,6-8H2,1-3H3,(H,19,20).
What are the key properties of [1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
[1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid has a molecular weight of 363.23 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid is sourced from PubChem (CID 135282359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).