1-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine

C12H15BrF3NS — CID 64756143

IUPAC1-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
SMILESNC1(Cc2sccc2Br)CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H15BrF3NS/c13-9-3-6-18-10(9)7-11(17)4-1-8(2-5-11)12(14,15)16/h3,6,8H,1-2,4-5,7,17H2
InChIKeyLVJDKINNKNGDSX-UHFFFAOYSA-N
MW342.22 g/mol
LogP4.50
Rot. Bonds2

About 1-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine

1-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 64756143) has the molecular formula C12H15BrF3NS and a molecular weight of 342.22 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
PubChem CID64756143
Molecular FormulaC12H15BrF3NS
Molecular Weight342.22 g/mol
Exact Mass341.01
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
SMILESNC1(Cc2sccc2Br)CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H15BrF3NS/c13-9-3-6-18-10(9)7-11(17)4-1-8(2-5-11)12(14,15)16/h3,6,8H,1-2,4-5,7,17H2
InChIKeyLVJDKINNKNGDSX-UHFFFAOYSA-N
XLogP4.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine (CID 64756143) is 1-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine is NC1(Cc2sccc2Br)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is LVJDKINNKNGDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NS/c13-9-3-6-18-10(9)7-11(17)4-1-8(2-5-11)12(14,15)16/h3,6,8H,1-2,4-5,7,17H2.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine?
1-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 342.22 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 64756143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).