N-[[4-(5-bromo-3-methyltriazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine

C13H16BrFN4 — CID 106463333

IUPACN-[[4-(5-bromo-3-methyltriazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(-c2c(Br)nnn2C)cc1F
InChIInChI=1S/C13H16BrFN4/c1-8(2)16-7-10-5-4-9(6-11(10)15)12-13(14)17-18-19(12)3/h4-6,8,16H,7H2,1-3H3
InChIKeyQCNMXZHTCPNMMH-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.88
Rot. Bonds4

About N-[[4-(5-bromo-3-methyltriazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine

N-[[4-(5-bromo-3-methyltriazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine (PubChem CID 106463333) has the molecular formula C13H16BrFN4 and a molecular weight of 327.20 g/mol. Its IUPAC name is N-[[4-(5-bromo-3-methyltriazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(5-bromo-3-methyltriazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine
PubChem CID106463333
Molecular FormulaC13H16BrFN4
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC NameN-[[4-(5-bromo-3-methyltriazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(-c2c(Br)nnn2C)cc1F
InChIInChI=1S/C13H16BrFN4/c1-8(2)16-7-10-5-4-9(6-11(10)15)12-13(14)17-18-19(12)3/h4-6,8,16H,7H2,1-3H3
InChIKeyQCNMXZHTCPNMMH-UHFFFAOYSA-N
XLogP2.88
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(1,5-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine
CID 66097006
N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]propan-2-amine
CID 61077044
N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]propan-2-amine
CID 63424149
N-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine
CID 66007664
N-[[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]methyl]propan-2-amine
CID 104738829
N-[[4-(3-chloro-4-methylphenyl)-2-fluorophenyl]methyl]propan-2-amine
CID 115504145
[4-(5-bromo-3-methyltriazol-4-yl)phenyl]methanamine
CID 106463197
N-[[5-(5-bromo-2-fluorophenyl)-2-fluorophenyl]methyl]propan-2-amine
CID 79742526
N-[[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]methyl]propan-2-amine
CID 63962668
N-[(4-cyclopropyl-2-fluorophenyl)methyl]propan-2-amine
CID 62490162
N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine
CID 54980296
[5-(3,4-difluorophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207937

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-bromo-3-methyltriazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(5-bromo-3-methyltriazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine (CID 106463333) is N-[[4-(5-bromo-3-methyltriazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(5-bromo-3-methyltriazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(5-bromo-3-methyltriazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine is CC(C)NCc1ccc(-c2c(Br)nnn2C)cc1F.
What is the InChIKey of N-[[4-(5-bromo-3-methyltriazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine?
The InChIKey is QCNMXZHTCPNMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4/c1-8(2)16-7-10-5-4-9(6-11(10)15)12-13(14)17-18-19(12)3/h4-6,8,16H,7H2,1-3H3.
What are the key properties of N-[[4-(5-bromo-3-methyltriazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine?
N-[[4-(5-bromo-3-methyltriazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine has a molecular weight of 327.20 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-bromo-3-methyltriazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 106463333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).