3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine

C7H11BrF3N — CID 107140639

IUPAC3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine
SMILESNC1CCCC(F)(C(F)(F)Br)C1
InChIInChI=1S/C7H11BrF3N/c8-7(10,11)6(9)3-1-2-5(12)4-6/h5H,1-4,12H2
InChIKeyBIJLKKBLJVDBTK-UHFFFAOYSA-N
MW246.07 g/mol
LogP2.58
Rot. Bonds1

About 3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine

3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine (PubChem CID 107140639) has the molecular formula C7H11BrF3N and a molecular weight of 246.07 g/mol. Its IUPAC name is 3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine.

Molecular Properties

Compound Name3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine
PubChem CID107140639
Molecular FormulaC7H11BrF3N
Molecular Weight246.07 g/mol
Exact Mass245.00
IUPAC Name3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine
SMILESNC1CCCC(F)(C(F)(F)Br)C1
InChIInChI=1S/C7H11BrF3N/c8-7(10,11)6(9)3-1-2-5(12)4-6/h5H,1-4,12H2
InChIKeyBIJLKKBLJVDBTK-UHFFFAOYSA-N
XLogP2.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.07
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[bromo(difluoro)methyl]cyclohexan-1-ol
CID 107140270
3,3-difluorocyclohexan-1-amine;hydrochloride
CID 71711147
3-amino-1-(trifluoromethyl)cyclohexan-1-ol
CID 50989727
3-fluoro-3-(3,3,3-trifluoropropyl)cyclohexan-1-amine
CID 112567440
3-amino-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol
CID 80562098
(1R)-3,3-difluorocycloheptan-1-amine
CID 97055145
2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid
CID 84735978
3-fluoro-3-pentan-3-ylcyclohexan-1-amine
CID 112567492
3-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 112567629
3-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexan-1-ol
CID 80561273
3,3-dimethylcyclohexan-1-amine;formamide
CID 174943112
3-iodo-3-methylcyclohexan-1-amine
CID 156750072

Frequently Asked Questions

What is the IUPAC name of 3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine?
The IUPAC name of 3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine (CID 107140639) is 3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine.
What is the SMILES notation for 3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine?
The canonical SMILES for 3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine is NC1CCCC(F)(C(F)(F)Br)C1.
What is the InChIKey of 3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine?
The InChIKey is BIJLKKBLJVDBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrF3N/c8-7(10,11)6(9)3-1-2-5(12)4-6/h5H,1-4,12H2.
What are the key properties of 3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine?
3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine has a molecular weight of 246.07 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine is sourced from PubChem (CID 107140639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).