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

C14H17BrF2N4 — CID 106464774

IUPACN-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(F)c1F)c1c(Br)nnn1C
InChIInChI=1S/C14H17BrF2N4/c1-3-7-18-11(13-14(15)19-20-21(13)2)8-9-5-4-6-10(16)12(9)17/h4-6,11,18H,3,7-8H2,1-2H3
InChIKeyCESAYTHHIUMJTF-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.14
Rot. Bonds6

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

N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine (PubChem CID 106464774) has the molecular formula C14H17BrF2N4 and a molecular weight of 359.22 g/mol. Its IUPAC name is N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
PubChem CID106464774
Molecular FormulaC14H17BrF2N4
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC NameN-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(F)c1F)c1c(Br)nnn1C
InChIInChI=1S/C14H17BrF2N4/c1-3-7-18-11(13-14(15)19-20-21(13)2)8-9-5-4-6-10(16)12(9)17/h4-6,11,18H,3,7-8H2,1-2H3
InChIKeyCESAYTHHIUMJTF-UHFFFAOYSA-N
XLogP3.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine
CID 106462247
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine
CID 106462118
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 106462211
N-[1-(4-bromophenyl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 63412021
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine
CID 106462568
N-[2-(2,3-difluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 102803334
N-[1-(2-bromofuran-3-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 106854725
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-methoxyethyl]propan-1-amine
CID 106462218
N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine
CID 106462713
N-[1-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 102827764
1-(2,3-difluorophenyl)-N-propylpropan-2-amine
CID 62601742
1-(5-bromo-3-methyltriazol-4-yl)-3-methoxy-N-propylpropan-1-amine
CID 106462207

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine (CID 106464774) is N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine is CCCNC(Cc1cccc(F)c1F)c1c(Br)nnn1C.
What is the InChIKey of N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine?
The InChIKey is CESAYTHHIUMJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2N4/c1-3-7-18-11(13-14(15)19-20-21(13)2)8-9-5-4-6-10(16)12(9)17/h4-6,11,18H,3,7-8H2,1-2H3.
What are the key properties of N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine?
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine has a molecular weight of 359.22 g/mol, XLogP of 3.14, 6 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-(2,3-difluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 106464774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).