1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexan-1-amine

C14H20BrF3N2S — CID 64759641

IUPAC1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexan-1-amine
SMILESCN(Cc1csc(Br)c1)C1(CN)CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H20BrF3N2S/c1-20(7-10-5-12(15)21-8-10)13(9-19)4-2-3-11(6-13)14(16,17)18/h5,8,11H,2-4,6-7,9,19H2,1H3
InChIKeyBSCHJAVHYLJKSA-UHFFFAOYSA-N
MW385.29 g/mol
LogP4.39
Rot. Bonds4

About 1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexan-1-amine

1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 64759641) has the molecular formula C14H20BrF3N2S and a molecular weight of 385.29 g/mol. Its IUPAC name is 1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID64759641
Molecular FormulaC14H20BrF3N2S
Molecular Weight385.29 g/mol
Exact Mass384.05
IUPAC Name1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexan-1-amine
SMILESCN(Cc1csc(Br)c1)C1(CN)CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H20BrF3N2S/c1-20(7-10-5-12(15)21-8-10)13(9-19)4-2-3-11(6-13)14(16,17)18/h5,8,11H,2-4,6-7,9,19H2,1H3
InChIKeyBSCHJAVHYLJKSA-UHFFFAOYSA-N
XLogP4.39
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of 1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexan-1-amine (CID 64759641) is 1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexan-1-amine is CN(Cc1csc(Br)c1)C1(CN)CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is BSCHJAVHYLJKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF3N2S/c1-20(7-10-5-12(15)21-8-10)13(9-19)4-2-3-11(6-13)14(16,17)18/h5,8,11H,2-4,6-7,9,19H2,1H3.
What are the key properties of 1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexan-1-amine?
1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 385.29 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 64759641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).