1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane

C9H14BrF3 — CID 66471870

IUPAC1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane
SMILESCC(Br)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H14BrF3/c1-6(10)7-3-2-4-8(5-7)9(11,12)13/h6-8H,2-5H2,1H3
InChIKeyQIGOSRCEJCGZMK-UHFFFAOYSA-N
MW259.11 g/mol
LogP4.14
Rot. Bonds1

About 1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane

1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane (PubChem CID 66471870) has the molecular formula C9H14BrF3 and a molecular weight of 259.11 g/mol. Its IUPAC name is 1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane
PubChem CID66471870
Molecular FormulaC9H14BrF3
Molecular Weight259.11 g/mol
Exact Mass258.02
IUPAC Name1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane
SMILESCC(Br)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H14BrF3/c1-6(10)7-3-2-4-8(5-7)9(11,12)13/h6-8H,2-5H2,1H3
InChIKeyQIGOSRCEJCGZMK-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.11
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-propan-2-yl-3-(trifluoromethyl)cyclohexane
CID 146632246
cyclohexyl-[3-(trifluoromethyl)cyclohexyl]methanamine
CID 105079907
trans-(1R,3R)-3-(trifluoromethyl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine
CID 39870295
2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid
CID 22715203
N,5-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]hexan-1-amine
CID 105177137
3-methyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
CID 105163124
[(3-methylcyclohexyl)-[3-(trifluoromethyl)cyclohexyl]methyl]hydrazine
CID 105313580
(3-ethylcyclohexyl)-[3-(trifluoromethyl)cyclohexyl]methanamine
CID 105156191
3-amino-1,1,1-trifluoro-3-[3-(trifluoromethyl)cyclohexyl]propan-2-ol
CID 87873280
(2S)-2-methyl-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]butanamide
CID 100835824
1-[3-(trifluoromethyl)cyclohexyl]pent-3-yn-1-amine
CID 105112547
N-ethyl-3-methyl-1-[3-(trifluoromethyl)cyclohexyl]hexan-1-amine
CID 105138060

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane?
The IUPAC name of 1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane (CID 66471870) is 1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane is CC(Br)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane?
The InChIKey is QIGOSRCEJCGZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF3/c1-6(10)7-3-2-4-8(5-7)9(11,12)13/h6-8H,2-5H2,1H3.
What are the key properties of 1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane?
1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane has a molecular weight of 259.11 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 66471870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).