1-(5-bromo-3-methyltriazol-4-yl)-1-(3,3-difluorocyclohexyl)-N-methylmethanamine

C11H17BrF2N4 — CID 114215947

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-1-(3,3-difluorocyclohexyl)-N-methylmethanamine
SMILESCNC(c1c(Br)nnn1C)C1CCCC(F)(F)C1
InChIInChI=1S/C11H17BrF2N4/c1-15-8(9-10(12)16-17-18(9)2)7-4-3-5-11(13,14)6-7/h7-8,15H,3-6H2,1-2H3
InChIKeyHEYPQRATIYXUJE-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.66
Rot. Bonds3

About 1-(5-bromo-3-methyltriazol-4-yl)-1-(3,3-difluorocyclohexyl)-N-methylmethanamine

1-(5-bromo-3-methyltriazol-4-yl)-1-(3,3-difluorocyclohexyl)-N-methylmethanamine (PubChem CID 114215947) has the molecular formula C11H17BrF2N4 and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-1-(3,3-difluorocyclohexyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-1-(3,3-difluorocyclohexyl)-N-methylmethanamine
PubChem CID114215947
Molecular FormulaC11H17BrF2N4
Molecular Weight323.19 g/mol
Exact Mass322.06
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-1-(3,3-difluorocyclohexyl)-N-methylmethanamine
SMILESCNC(c1c(Br)nnn1C)C1CCCC(F)(F)C1
InChIInChI=1S/C11H17BrF2N4/c1-15-8(9-10(12)16-17-18(9)2)7-4-3-5-11(13,14)6-7/h7-8,15H,3-6H2,1-2H3
InChIKeyHEYPQRATIYXUJE-UHFFFAOYSA-N
XLogP2.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
CID 106462912
[(5-bromo-3-methyltriazol-4-yl)-cyclooctylmethyl]hydrazine
CID 106466142
1-(5-bromo-3-methyltriazol-4-yl)-N-methyl-1-(1-pyrrolidin-1-ylcyclopentyl)methanamine
CID 106462661
1-(5-bromo-3-methyltriazol-4-yl)-N,2-dimethylpropan-1-amine
CID 106462131
N-[(5-bromo-3-methyltriazol-4-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 106462913
[(5-bromo-3-methyltriazol-4-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]hydrazine
CID 106466427
(5-bromo-3-methyltriazol-4-yl)-(2-methylthiolan-2-yl)methanamine
CID 106465011
1-(5-bromo-3-methyltriazol-4-yl)-2-cyclopropyl-N-ethylpropan-1-amine
CID 106464880
1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine
CID 106464672
3-(5-bromo-3-methyltriazol-4-yl)-N,3-dimethylcyclopentan-1-amine
CID 106463546
1-(5-bromo-3-methyltriazol-4-yl)-2-cyclohexylethanamine
CID 106464757
(5-bromo-3-methyltriazol-4-yl)-(2,2-dimethylcyclopropyl)methanamine
CID 107005213

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-1-(3,3-difluorocyclohexyl)-N-methylmethanamine?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-1-(3,3-difluorocyclohexyl)-N-methylmethanamine (CID 114215947) is 1-(5-bromo-3-methyltriazol-4-yl)-1-(3,3-difluorocyclohexyl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-1-(3,3-difluorocyclohexyl)-N-methylmethanamine?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-1-(3,3-difluorocyclohexyl)-N-methylmethanamine is CNC(c1c(Br)nnn1C)C1CCCC(F)(F)C1.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-1-(3,3-difluorocyclohexyl)-N-methylmethanamine?
The InChIKey is HEYPQRATIYXUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF2N4/c1-15-8(9-10(12)16-17-18(9)2)7-4-3-5-11(13,14)6-7/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-1-(3,3-difluorocyclohexyl)-N-methylmethanamine?
1-(5-bromo-3-methyltriazol-4-yl)-1-(3,3-difluorocyclohexyl)-N-methylmethanamine has a molecular weight of 323.19 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-1-(3,3-difluorocyclohexyl)-N-methylmethanamine is sourced from PubChem (CID 114215947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).