[1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid

C9H14Br3NO2 — CID 70525167

IUPAC[1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid
SMILESO=C(O)NC1(CC(Br)(Br)Br)CCCCC1
InChIInChI=1S/C9H14Br3NO2/c10-9(11,12)6-8(13-7(14)15)4-2-1-3-5-8/h13H,1-6H2,(H,14,15)
InChIKeyBYOJTPNYDUBYKX-UHFFFAOYSA-N
MW407.93 g/mol
LogP4.19
Rot. Bonds2

About [1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid

[1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid (PubChem CID 70525167) has the molecular formula C9H14Br3NO2 and a molecular weight of 407.93 g/mol. Its IUPAC name is [1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid
PubChem CID70525167
Molecular FormulaC9H14Br3NO2
Molecular Weight407.93 g/mol
Exact Mass404.86
IUPAC Name[1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid
SMILESO=C(O)NC1(CC(Br)(Br)Br)CCCCC1
InChIInChI=1S/C9H14Br3NO2/c10-9(11,12)6-8(13-7(14)15)4-2-1-3-5-8/h13H,1-6H2,(H,14,15)
InChIKeyBYOJTPNYDUBYKX-UHFFFAOYSA-N
XLogP4.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetic acid
CID 64672154
2-[1-[(4-methylbenzoyl)amino]cyclohexyl]acetic acid
CID 64671347
2-bromo-N-[1-(hydroxymethyl)cyclobutyl]-2-methylpropanamide
CID 114329200
(1-chlorocyclohexyl)carbamic acid;hydrochloride
CID 70548635
N-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide
CID 104701432
2-chloro-N-[1-(hydroxymethyl)cyclohexyl]propanamide
CID 62551130
2-bromo-N-[1-(hydroxymethyl)cyclohexyl]propanamide
CID 107905156
2-[1-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]cyclopentyl]acetic acid
CID 65241615
2-amino-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropanamide
CID 62550986
2-[1-[(2-phenylacetyl)amino]cyclohexyl]acetic acid
CID 64671959
2-[1-(cyclooctanecarbonylamino)cyclohexyl]acetic acid
CID 65019610
2-[1-(piperidine-1-carbonylamino)cyclopentyl]acetic acid
CID 64702189

Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid?
The IUPAC name of [1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid (CID 70525167) is [1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid.
What is the SMILES notation for [1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid?
The canonical SMILES for [1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid is O=C(O)NC1(CC(Br)(Br)Br)CCCCC1.
What is the InChIKey of [1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid?
The InChIKey is BYOJTPNYDUBYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br3NO2/c10-9(11,12)6-8(13-7(14)15)4-2-1-3-5-8/h13H,1-6H2,(H,14,15).
What are the key properties of [1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid?
[1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid has a molecular weight of 407.93 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid is sourced from PubChem (CID 70525167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).