N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine

C12H13ClF3N5 — CID 62737745

IUPACN-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3N5/c1-2-5-17-7-11-18-19-20-21(11)8-3-4-10(13)9(6-8)12(14,15)16/h3-4,6,17H,2,5,7H2,1H3
InChIKeyMAXZINXUNKFVBM-UHFFFAOYSA-N
MW319.72 g/mol
LogP2.83
Rot. Bonds5

About N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine

N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine (PubChem CID 62737745) has the molecular formula C12H13ClF3N5 and a molecular weight of 319.72 g/mol. Its IUPAC name is N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine
PubChem CID62737745
Molecular FormulaC12H13ClF3N5
Molecular Weight319.72 g/mol
Exact Mass319.08
IUPAC NameN-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3N5/c1-2-5-17-7-11-18-19-20-21(11)8-3-4-10(13)9(6-8)12(14,15)16/h3-4,6,17H,2,5,7H2,1H3
InChIKeyMAXZINXUNKFVBM-UHFFFAOYSA-N
XLogP2.83
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
CID 62763682
2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]ethanamine
CID 82227993
N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 55109003
N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62737780
1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine
CID 103084725
N-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine
CID 62762257
N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 114261278
4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline
CID 51225137
4-(5-ethyltetrazol-1-yl)-2-(trifluoromethyl)aniline
CID 43617261
N-[[1-(4-chloro-2-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 107639450
N-[[1-(5-fluoro-2-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62735534
N-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447364

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine (CID 62737745) is N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine is CCCNCc1nnnn1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine?
The InChIKey is MAXZINXUNKFVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N5/c1-2-5-17-7-11-18-19-20-21(11)8-3-4-10(13)9(6-8)12(14,15)16/h3-4,6,17H,2,5,7H2,1H3.
What are the key properties of N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine?
N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine has a molecular weight of 319.72 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 62737745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).