5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline

C16H13ClF3N5O — CID 47037686

IUPAC5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
SMILESFC(F)(F)COc1ccc(Cl)cc1NCc1nnnn1-c1ccccc1
InChIInChI=1S/C16H13ClF3N5O/c17-11-6-7-14(26-10-16(18,19)20)13(8-11)21-9-15-22-23-24-25(15)12-4-2-1-3-5-12/h1-8,21H,9-10H2
InChIKeyGQTOABSCOWEMHV-UHFFFAOYSA-N
MW383.76 g/mol
LogP3.87
Rot. Bonds6

About 5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline

5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline (PubChem CID 47037686) has the molecular formula C16H13ClF3N5O and a molecular weight of 383.76 g/mol. Its IUPAC name is 5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound Name5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
PubChem CID47037686
Molecular FormulaC16H13ClF3N5O
Molecular Weight383.76 g/mol
Exact Mass383.08
IUPAC Name5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
SMILESFC(F)(F)COc1ccc(Cl)cc1NCc1nnnn1-c1ccccc1
InChIInChI=1S/C16H13ClF3N5O/c17-11-6-7-14(26-10-16(18,19)20)13(8-11)21-9-15-22-23-24-25(15)12-4-2-1-3-5-12/h1-8,21H,9-10H2
InChIKeyGQTOABSCOWEMHV-UHFFFAOYSA-N
XLogP3.87
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile
CID 47063931
2-(difluoromethoxy)-5-fluoro-N-[(1-phenyltetrazol-5-yl)methyl]aniline
CID 75380226
2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[(1-phenyltetrazol-5-yl)methyl]aniline
CID 60536584
4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline
CID 51225137
[4-chloro-2-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 60536231
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55759004
1-(3-chlorophenyl)-N-[(1-phenyltetrazol-5-yl)methyl]methanamine
CID 60671794
2-chloro-6-fluoro-N-[(1-phenyltetrazol-5-yl)methyl]aniline
CID 104530691
4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile
CID 43052609
methyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate
CID 47063754
N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
CID 43689179
5-chloro-N-methoxy-2-(2,2,2-trifluoroethoxy)aniline
CID 154968259

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of 5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline (CID 47037686) is 5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for 5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for 5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline is FC(F)(F)COc1ccc(Cl)cc1NCc1nnnn1-c1ccccc1.
What is the InChIKey of 5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is GQTOABSCOWEMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5O/c17-11-6-7-14(26-10-16(18,19)20)13(8-11)21-9-15-22-23-24-25(15)12-4-2-1-3-5-12/h1-8,21H,9-10H2.
What are the key properties of 5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 383.76 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 47037686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).