4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline

C15H11ClF3N5 — CID 51225137

IUPAC4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCc2nnnn2-c2ccccc2)ccc1Cl
InChIInChI=1S/C15H11ClF3N5/c16-13-7-6-10(8-12(13)15(17,18)19)20-9-14-21-22-23-24(14)11-4-2-1-3-5-11/h1-8,20H,9H2
InChIKeyWDGFFLBJXKVPEG-UHFFFAOYSA-N
MW353.74 g/mol
LogP3.95
Rot. Bonds4

About 4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline

4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 51225137) has the molecular formula C15H11ClF3N5 and a molecular weight of 353.74 g/mol. Its IUPAC name is 4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID51225137
Molecular FormulaC15H11ClF3N5
Molecular Weight353.74 g/mol
Exact Mass353.07
IUPAC Name4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCc2nnnn2-c2ccccc2)ccc1Cl
InChIInChI=1S/C15H11ClF3N5/c16-13-7-6-10(8-12(13)15(17,18)19)20-9-14-21-22-23-24(14)11-4-2-1-3-5-11/h1-8,20H,9H2
InChIKeyWDGFFLBJXKVPEG-UHFFFAOYSA-N
XLogP3.95
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.74
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile
CID 47063931
N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine
CID 62737745
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(5-methyltetrazol-1-yl)anilino]acetamide
CID 36912952
2-chloro-6-fluoro-N-[(1-phenyltetrazol-5-yl)methyl]aniline
CID 104530691
5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
CID 47037686
2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]ethanamine
CID 82227993
[2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone
CID 55917550
4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423431
N-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 16809052
4-chloro-N-[(2,3-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43245776
2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
CID 66269599
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 3971930

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline (CID 51225137) is 4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline is FC(F)(F)c1cc(NCc2nnnn2-c2ccccc2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is WDGFFLBJXKVPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N5/c16-13-7-6-10(8-12(13)15(17,18)19)20-9-14-21-22-23-24(14)11-4-2-1-3-5-11/h1-8,20H,9H2.
What are the key properties of 4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline?
4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 353.74 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 51225137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).