N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

C13H16ClFN4 — CID 107451294

IUPACN-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cnnn1-c1cccc(Cl)c1F
InChIInChI=1S/C13H16ClFN4/c1-9(2)6-16-7-10-8-17-18-19(10)12-5-3-4-11(14)13(12)15/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyYWGQDXQRDOMPDP-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.81
Rot. Bonds5

About N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107451294) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID107451294
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC NameN-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cnnn1-c1cccc(Cl)c1F
InChIInChI=1S/C13H16ClFN4/c1-9(2)6-16-7-10-8-17-18-19(10)12-5-3-4-11(14)13(12)15/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyYWGQDXQRDOMPDP-UHFFFAOYSA-N
XLogP2.81
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451689
N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107581582
N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451095
2-methyl-N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451591
N-[[3-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451411
N-[[3-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451264
N-[[1-(2,3-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62763143
N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine
CID 102856743
4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile
CID 107451562
N-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 102861828
N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451377
N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 107451294) is N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cnnn1-c1cccc(Cl)c1F.
What is the InChIKey of N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is YWGQDXQRDOMPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c1-9(2)6-16-7-10-8-17-18-19(10)12-5-3-4-11(14)13(12)15/h3-5,8-9,16H,6-7H2,1-2H3.
What are the key properties of N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 282.75 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107451294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).