N-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine

C13H16F2N4 — CID 114687635

IUPACN-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1F)c1cnnn1C
InChIInChI=1S/C13H16F2N4/c1-3-6-16-13(12-8-17-18-19(12)2)10-5-4-9(14)7-11(10)15/h4-5,7-8,13,16H,3,6H2,1-2H3
InChIKeyBMVNIHOWHFZQMB-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.18
Rot. Bonds5

About N-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine

N-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine (PubChem CID 114687635) has the molecular formula C13H16F2N4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine
PubChem CID114687635
Molecular FormulaC13H16F2N4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1F)c1cnnn1C
InChIInChI=1S/C13H16F2N4/c1-3-6-16-13(12-8-17-18-19(12)2)10-5-4-9(14)7-11(10)15/h4-5,7-8,13,16H,3,6H2,1-2H3
InChIKeyBMVNIHOWHFZQMB-UHFFFAOYSA-N
XLogP2.18
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[bis(2,4-difluorophenyl)methyl]propan-1-amine
CID 43496293
N-[(2-fluoro-6-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine
CID 114688697
N-[(2,4-difluorophenyl)-(furan-2-yl)methyl]propan-1-amine
CID 43496243
N-[(2-fluoro-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858593
1-(4-chloro-2-fluorophenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 114687673
N-[(3-methyltriazol-4-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 114687092
N-[(4-ethoxyphenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine
CID 105043493
N-[(6-methyl-2-pyridinyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine
CID 114687717
N-[(2,4-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 105143642
N-[(3-methyltriazol-4-yl)-quinoxalin-6-ylmethyl]propan-1-amine
CID 114687811
N-[(2-chloro-3-fluorophenyl)-(2,4-difluorophenyl)methyl]propan-1-amine
CID 81454841
N-[(2,4-difluorophenyl)-(2-methyl-4-pyridinyl)methyl]propan-1-amine
CID 106755255

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine (CID 114687635) is N-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine is CCCNC(c1ccc(F)cc1F)c1cnnn1C.
What is the InChIKey of N-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine?
The InChIKey is BMVNIHOWHFZQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4/c1-3-6-16-13(12-8-17-18-19(12)2)10-5-4-9(14)7-11(10)15/h4-5,7-8,13,16H,3,6H2,1-2H3.
What are the key properties of N-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine?
N-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine has a molecular weight of 266.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 114687635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).