N-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline

C20H22F3N5 — CID 3907052

IUPACN-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline
SMILESCCc1cccc(C)c1-n1nnnc1C(C)(C)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N5/c1-5-14-9-6-8-13(2)17(14)28-18(25-26-27-28)19(3,4)24-16-11-7-10-15(12-16)20(21,22)23/h6-12,24H,5H2,1-4H3
InChIKeyWCJXIMKMYHQMEJ-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.90
Rot. Bonds5

About N-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline

N-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline (PubChem CID 3907052) has the molecular formula C20H22F3N5 and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline
PubChem CID3907052
Molecular FormulaC20H22F3N5
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC NameN-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline
SMILESCCc1cccc(C)c1-n1nnnc1C(C)(C)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N5/c1-5-14-9-6-8-13(2)17(14)28-18(25-26-27-28)19(3,4)24-16-11-7-10-15(12-16)20(21,22)23/h6-12,24H,5H2,1-4H3
InChIKeyWCJXIMKMYHQMEJ-UHFFFAOYSA-N
XLogP4.90
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[1-(2-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline
CID 50812558
N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline
CID 94086714
N-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline
CID 51697986
N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline
CID 50812642
4-chloro-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 4312416
4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 98384187
2-ethyl-N-[3-(trifluoromethyl)phenyl]aniline
CID 142875759
4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline
CID 94086700
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N,N-dimethylbutan-2-amine
CID 7345033
1-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]-N,N-dimethylcyclohexan-1-amine
CID 3508864
N-[(2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]propanamide
CID 99641717
1-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]cyclopentan-1-amine
CID 3378751

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline (CID 3907052) is N-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline is CCc1cccc(C)c1-n1nnnc1C(C)(C)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline?
The InChIKey is WCJXIMKMYHQMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5/c1-5-14-9-6-8-13(2)17(14)28-18(25-26-27-28)19(3,4)24-16-11-7-10-15(12-16)20(21,22)23/h6-12,24H,5H2,1-4H3.
What are the key properties of N-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline?
N-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline has a molecular weight of 389.43 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 3907052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).