N-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine

C12H14BrF2N5 — CID 103085153

IUPACN-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnnn1-c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H14BrF2N5/c1-3-4-16-7(2)12-17-18-19-20(12)11-9(13)5-8(14)6-10(11)15/h5-7,16H,3-4H2,1-2H3
InChIKeyDAOQCEKNDJRMTH-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.76
Rot. Bonds5

About N-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine

N-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine (PubChem CID 103085153) has the molecular formula C12H14BrF2N5 and a molecular weight of 346.18 g/mol. Its IUPAC name is N-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine
PubChem CID103085153
Molecular FormulaC12H14BrF2N5
Molecular Weight346.18 g/mol
Exact Mass345.04
IUPAC NameN-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnnn1-c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H14BrF2N5/c1-3-4-16-7(2)12-17-18-19-20(12)11-9(13)5-8(14)6-10(11)15/h5-7,16H,3-4H2,1-2H3
InChIKeyDAOQCEKNDJRMTH-UHFFFAOYSA-N
XLogP2.76
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 107603626
N-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103084921
2-methyl-N-[1-[1-(2,4,6-trifluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103086468
N-[1-[1-(2,3-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085956
N-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62737789
1-[1-(2,6-dichloro-4-fluorophenyl)tetrazol-5-yl]-N-ethylethanamine
CID 103086766
5-(1-chloroethyl)-1-(2,4,6-trifluorophenyl)tetrazole
CID 103084581
1-[1-(2,4-difluorophenyl)tetrazol-5-yl]-N-ethylethanamine
CID 103085100
N-[1-(1-phenyltetrazol-5-yl)ethyl]propan-1-amine
CID 103710980
N-[1-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103084748
1-(2-chloro-4,6-difluorophenyl)-5-(1-chloroethyl)tetrazole
CID 103084640
N-[1-[1-(3-ethylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103084870

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine (CID 103085153) is N-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine is CCCNC(C)c1nnnn1-c1c(F)cc(F)cc1Br.
What is the InChIKey of N-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine?
The InChIKey is DAOQCEKNDJRMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2N5/c1-3-4-16-7(2)12-17-18-19-20(12)11-9(13)5-8(14)6-10(11)15/h5-7,16H,3-4H2,1-2H3.
What are the key properties of N-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine?
N-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine has a molecular weight of 346.18 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine is sourced from PubChem (CID 103085153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).