1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine

C12H13ClF3N5 — CID 103084725

IUPAC1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnnn1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3N5/c1-3-17-7(2)11-18-19-20-21(11)8-4-5-10(13)9(6-8)12(14,15)16/h4-7,17H,3H2,1-2H3
InChIKeySVTIYRLEYKJNBV-UHFFFAOYSA-N
MW319.72 g/mol
LogP3.01
Rot. Bonds4

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

1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine (PubChem CID 103084725) has the molecular formula C12H13ClF3N5 and a molecular weight of 319.72 g/mol. Its IUPAC name is 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine
PubChem CID103084725
Molecular FormulaC12H13ClF3N5
Molecular Weight319.72 g/mol
Exact Mass319.08
IUPAC Name1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnnn1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3N5/c1-3-17-7(2)11-18-19-20-21(11)8-4-5-10(13)9(6-8)12(14,15)16/h4-7,17H,3H2,1-2H3
InChIKeySVTIYRLEYKJNBV-UHFFFAOYSA-N
XLogP3.01
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine?
The IUPAC name of 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine (CID 103084725) is 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine?
The canonical SMILES for 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine is CCNC(C)c1nnnn1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine?
The InChIKey is SVTIYRLEYKJNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N5/c1-3-17-7(2)11-18-19-20-21(11)8-4-5-10(13)9(6-8)12(14,15)16/h4-7,17H,3H2,1-2H3.
What are the key properties of 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine?
1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine has a molecular weight of 319.72 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-ethylethanamine is sourced from PubChem (CID 103084725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).