N-[1-[1-(3,4-difluorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine

C13H17F2N5 — CID 103085104

IUPACN-[1-[1-(3,4-difluorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNC(C)c1nnnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2N5/c1-8(2)7-16-9(3)13-17-18-19-20(13)10-4-5-11(14)12(15)6-10/h4-6,8-9,16H,7H2,1-3H3
InChIKeyXTRAPLDRNSDLQD-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.25
Rot. Bonds5

About N-[1-[1-(3,4-difluorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine

N-[1-[1-(3,4-difluorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine (PubChem CID 103085104) has the molecular formula C13H17F2N5 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[1-[1-(3,4-difluorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[1-[1-(3,4-difluorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
PubChem CID103085104
Molecular FormulaC13H17F2N5
Molecular Weight281.31 g/mol
Exact Mass281.15
IUPAC NameN-[1-[1-(3,4-difluorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNC(C)c1nnnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2N5/c1-8(2)7-16-9(3)13-17-18-19-20(13)10-4-5-11(14)12(15)6-10/h4-6,8-9,16H,7H2,1-3H3
InChIKeyXTRAPLDRNSDLQD-UHFFFAOYSA-N
XLogP2.25
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[1-[1-(2,4,6-trifluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103086468
N-[1-[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 103084797
N-[1-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 107623260
N-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 107806577
N-[1-[1-(2,4-dichlorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 103084976
1-[1-(4-ethoxy-3-fluorophenyl)tetrazol-5-yl]-N-ethylethanamine
CID 103086789
N-[1-[1-(2-bromophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 103084884
N-[1-[1-(5-bromo-2-methylphenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 103085187
1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine
CID 103084725
N-ethyl-1-[1-(4-propylphenyl)tetrazol-5-yl]ethanamine
CID 103085163
1-[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]ethanamine
CID 103086014
1-[1-(2,4-difluorophenyl)tetrazol-5-yl]-N-ethylethanamine
CID 103085100

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3,4-difluorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[1-[1-(3,4-difluorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine (CID 103085104) is N-[1-[1-(3,4-difluorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[1-[1-(3,4-difluorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[1-[1-(3,4-difluorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine is CC(C)CNC(C)c1nnnn1-c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-[1-(3,4-difluorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine?
The InChIKey is XTRAPLDRNSDLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N5/c1-8(2)7-16-9(3)13-17-18-19-20(13)10-4-5-11(14)12(15)6-10/h4-6,8-9,16H,7H2,1-3H3.
What are the key properties of N-[1-[1-(3,4-difluorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine?
N-[1-[1-(3,4-difluorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine has a molecular weight of 281.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3,4-difluorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 103085104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).