N-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

C13H15BrClFN4 — CID 107617556

IUPACN-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cn(-c2c(Cl)cc(F)cc2Br)nn1
InChIInChI=1S/C13H15BrClFN4/c1-13(2,3)17-6-9-7-20(19-18-9)12-10(14)4-8(16)5-11(12)15/h4-5,7,17H,6H2,1-3H3
InChIKeyHZFDVHWUWAFJPV-UHFFFAOYSA-N
MW361.65 g/mol
LogP3.71
Rot. Bonds3

About N-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 107617556) has the molecular formula C13H15BrClFN4 and a molecular weight of 361.65 g/mol. Its IUPAC name is N-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID107617556
Molecular FormulaC13H15BrClFN4
Molecular Weight361.65 g/mol
Exact Mass360.02
IUPAC NameN-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cn(-c2c(Cl)cc(F)cc2Br)nn1
InChIInChI=1S/C13H15BrClFN4/c1-13(2,3)17-6-9-7-20(19-18-9)12-10(14)4-8(16)5-11(12)15/h4-5,7,17H,6H2,1-3H3
InChIKeyHZFDVHWUWAFJPV-UHFFFAOYSA-N
XLogP3.71
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.65
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66206885
N-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 104725463
N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66206890
1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole
CID 107616953
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66205851
1-[1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-N-methylmethanamine
CID 66205262
N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 103587740
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66204273
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpropan-2-amine
CID 103398443
1-(2-bromo-6-chloro-4-fluorophenyl)-5-tert-butyltetrazole
CID 107613009
N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66193617
1-[1-(2-chloro-5-fluorophenyl)triazol-4-yl]-N-methylmethanamine
CID 107531115

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (CID 107617556) is N-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cn(-c2c(Cl)cc(F)cc2Br)nn1.
What is the InChIKey of N-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is HZFDVHWUWAFJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClFN4/c1-13(2,3)17-6-9-7-20(19-18-9)12-10(14)4-8(16)5-11(12)15/h4-5,7,17H,6H2,1-3H3.
What are the key properties of N-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 361.65 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107617556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).