[4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid

C14H17BrF3NO3 — CID 135282250

IUPAC[4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid
SMILESCC(C)CC(C)N(Oc1ccc(Br)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H17BrF3NO3/c1-8(2)6-9(3)19(13(20)21)22-12-5-4-10(15)7-11(12)14(16,17)18/h4-5,7-9H,6H2,1-3H3,(H,20,21)
InChIKeyAZPFYNPHUFAAFW-UHFFFAOYSA-N
MW384.19 g/mol
LogP5.18
Rot. Bonds5

About [4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid

[4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid (PubChem CID 135282250) has the molecular formula C14H17BrF3NO3 and a molecular weight of 384.19 g/mol. Its IUPAC name is [4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid.

Molecular Properties

Compound Name[4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid
PubChem CID135282250
Molecular FormulaC14H17BrF3NO3
Molecular Weight384.19 g/mol
Exact Mass383.03
IUPAC Name[4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid
SMILESCC(C)CC(C)N(Oc1ccc(Br)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H17BrF3NO3/c1-8(2)6-9(3)19(13(20)21)22-12-5-4-10(15)7-11(12)14(16,17)18/h4-5,7-9H,6H2,1-3H3,(H,20,21)
InChIKeyAZPFYNPHUFAAFW-UHFFFAOYSA-N
XLogP5.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.19
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
(1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine
CID 150554354
2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid
CID 65484967
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957
(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 61178655
4-bromo-1-[[4-bromo-2-(trifluoromethyl)phenoxy]methoxy]-2-(trifluoromethyl)benzene
CID 166607724
tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 67294198
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 62690862
2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile
CID 107332986
4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide
CID 103925349
3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285509
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol
CID 65485566

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid?
The IUPAC name of [4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid (CID 135282250) is [4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid.
What is the SMILES notation for [4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid?
The canonical SMILES for [4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid is CC(C)CC(C)N(Oc1ccc(Br)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of [4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid?
The InChIKey is AZPFYNPHUFAAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO3/c1-8(2)6-9(3)19(13(20)21)22-12-5-4-10(15)7-11(12)14(16,17)18/h4-5,7-9H,6H2,1-3H3,(H,20,21).
What are the key properties of [4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid?
[4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid has a molecular weight of 384.19 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid is sourced from PubChem (CID 135282250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).