N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline

C21H22F3N5 — CID 50812642

IUPACN-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline
SMILESCc1cccc(C)c1-n1nnnc1C1(Nc2cccc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C21H22F3N5/c1-14-7-5-8-15(2)18(14)29-19(26-27-28-29)20(11-3-4-12-20)25-17-10-6-9-16(13-17)21(22,23)24/h5-10,13,25H,3-4,11-12H2,1-2H3
InChIKeyQMIBDFTYDOKRQE-UHFFFAOYSA-N
MW401.44 g/mol
LogP5.18
Rot. Bonds4

About N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline

N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline (PubChem CID 50812642) has the molecular formula C21H22F3N5 and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline
PubChem CID50812642
Molecular FormulaC21H22F3N5
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC NameN-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline
SMILESCc1cccc(C)c1-n1nnnc1C1(Nc2cccc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C21H22F3N5/c1-14-7-5-8-15(2)18(14)29-19(26-27-28-29)20(11-3-4-12-20)25-17-10-6-9-16(13-17)21(22,23)24/h5-10,13,25H,3-4,11-12H2,1-2H3
InChIKeyQMIBDFTYDOKRQE-UHFFFAOYSA-N
XLogP5.18
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-methoxyaniline
CID 605453
3-[[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]amino]benzoate
CID 8022850
1-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 3311481
N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-2,2,2-trifluoroacetamide
CID 171981918
3-methyl-N-[1-[1-(2-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
CID 30312170
N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide
CID 3789525
3-methyl-N-[1-(1-phenyltetrazol-5-yl)cyclohexyl]aniline
CID 30312166
1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine
CID 3912904
N-[1-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]cyclopentyl]cyclohexanamine
CID 50812272
3-methoxy-N-[1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
CID 30309923
N-[1-(1-phenyltetrazol-5-yl)cyclohexyl]aniline
CID 30312066
1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N,N-dimethylcyclohexan-1-amine
CID 5024736

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline (CID 50812642) is N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline is Cc1cccc(C)c1-n1nnnc1C1(Nc2cccc(C(F)(F)F)c2)CCCC1.
What is the InChIKey of N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline?
The InChIKey is QMIBDFTYDOKRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5/c1-14-7-5-8-15(2)18(14)29-19(26-27-28-29)20(11-3-4-12-20)25-17-10-6-9-16(13-17)21(22,23)24/h5-10,13,25H,3-4,11-12H2,1-2H3.
What are the key properties of N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline?
N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline has a molecular weight of 401.44 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 50812642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).