1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine

C11H12ClFN4 — CID 114687673

IUPAC1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
SMILESCNC(c1ccc(Cl)cc1F)c1cnnn1C
InChIInChI=1S/C11H12ClFN4/c1-14-11(10-6-15-16-17(10)2)8-4-3-7(12)5-9(8)13/h3-6,11,14H,1-2H3
InChIKeyKRKVBBUABYUOAO-UHFFFAOYSA-N
MW254.70 g/mol
LogP1.92
Rot. Bonds3

About 1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine

1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine (PubChem CID 114687673) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
PubChem CID114687673
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC Name1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
SMILESCNC(c1ccc(Cl)cc1F)c1cnnn1C
InChIInChI=1S/C11H12ClFN4/c1-14-11(10-6-15-16-17(10)2)8-4-3-7(12)5-9(8)13/h3-6,11,14H,1-2H3
InChIKeyKRKVBBUABYUOAO-UHFFFAOYSA-N
XLogP1.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 63961194
1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methylimidazol-4-yl)methanamine
CID 82903595
1-(4-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 114651089
1-(2,3-difluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 105043450
1-(3-bromo-4-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 114688993
1-(4-bromo-1-methylpyrazol-5-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 114651102
1-(3-fluoro-4-methylphenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 114687189
1-(2-fluoro-3-methylphenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 105043613
1-(3-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 114686909
1-(5-fluoro-2-pyridinyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 114688577
N-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine
CID 114687635
1-(4-bromo-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 114906262

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine (CID 114687673) is 1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine is CNC(c1ccc(Cl)cc1F)c1cnnn1C.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine?
The InChIKey is KRKVBBUABYUOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c1-14-11(10-6-15-16-17(10)2)8-4-3-7(12)5-9(8)13/h3-6,11,14H,1-2H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine?
1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine has a molecular weight of 254.70 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine is sourced from PubChem (CID 114687673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).