N-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine

C8H13BrF2N4 — CID 106465403

IUPACN-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine
SMILESCCCNC(c1c(Br)nnn1C)C(F)F
InChIInChI=1S/C8H13BrF2N4/c1-3-4-12-5(8(10)11)6-7(9)13-14-15(6)2/h5,8,12H,3-4H2,1-2H3
InChIKeyVFQXPECIAIOCNM-UHFFFAOYSA-N
MW283.12 g/mol
LogP1.88
Rot. Bonds5

About N-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine

N-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine (PubChem CID 106465403) has the molecular formula C8H13BrF2N4 and a molecular weight of 283.12 g/mol. Its IUPAC name is N-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine
PubChem CID106465403
Molecular FormulaC8H13BrF2N4
Molecular Weight283.12 g/mol
Exact Mass282.03
IUPAC NameN-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine
SMILESCCCNC(c1c(Br)nnn1C)C(F)F
InChIInChI=1S/C8H13BrF2N4/c1-3-4-12-5(8(10)11)6-7(9)13-14-15(6)2/h5,8,12H,3-4H2,1-2H3
InChIKeyVFQXPECIAIOCNM-UHFFFAOYSA-N
XLogP1.88
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(5-bromo-3-methyltriazol-4-yl)-2-methoxyethyl]propan-1-amine
CID 106462218
N-[(5-bromo-3-methyltriazol-4-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 106464590
N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine
CID 106462297
N-[(5-bromo-3-methyltriazol-4-yl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine
CID 106464936
1-(5-bromo-3-methyltriazol-4-yl)-3-methoxy-N-propylpropan-1-amine
CID 106462207
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-yloxyethyl]propan-1-amine
CID 106464746
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 106462211
N-[(5-bromo-3-methyltriazol-4-yl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 106465272
N-[(5-bromo-3-methyltriazol-4-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106462267
3-(5-bromo-3-methyltriazol-4-yl)-N-propylbutan-1-amine
CID 106463919
N-[(4-bromo-3,5-dimethylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine
CID 106463063
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine
CID 106465347

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine (CID 106465403) is N-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine is CCCNC(c1c(Br)nnn1C)C(F)F.
What is the InChIKey of N-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine?
The InChIKey is VFQXPECIAIOCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrF2N4/c1-3-4-12-5(8(10)11)6-7(9)13-14-15(6)2/h5,8,12H,3-4H2,1-2H3.
What are the key properties of N-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine?
N-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine has a molecular weight of 283.12 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine is sourced from PubChem (CID 106465403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).