2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline

C17H13F6N5O — CID 146402505

IUPAC2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESFC(F)(F)OCCn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H13F6N5O/c18-16(19,20)11-5-7-12(8-6-11)24-14-4-2-1-3-13(14)15-25-27-28(26-15)9-10-29-17(21,22)23/h1-8,24H,9-10H2
InChIKeyXSQZZDMWYUVGCJ-UHFFFAOYSA-N
MW417.31 g/mol
LogP4.64
Rot. Bonds6

About 2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline

2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 146402505) has the molecular formula C17H13F6N5O and a molecular weight of 417.31 g/mol. Its IUPAC name is 2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID146402505
Molecular FormulaC17H13F6N5O
Molecular Weight417.31 g/mol
Exact Mass417.10
IUPAC Name2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESFC(F)(F)OCCn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H13F6N5O/c18-16(19,20)11-5-7-12(8-6-11)24-14-4-2-1-3-13(14)15-25-27-28(26-15)9-10-29-17(21,22)23/h1-8,24H,9-10H2
InChIKeyXSQZZDMWYUVGCJ-UHFFFAOYSA-N
XLogP4.64
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-(methylamino)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 135372658
2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol
CID 162609941
1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea
CID 135372245
tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
CID 135372069
4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol
CID 135372888
2-[2-[3-(dimethylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethoxy)phenyl]aniline
CID 142468197
2-[2-[(2R,3S)-3-methoxybutan-2-yl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 135372342
2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid
CID 146402521
[3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate
CID 175016197
2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 146402504
1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one
CID 163775591
tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate
CID 142468076

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline (CID 146402505) is 2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline is FC(F)(F)OCCn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is XSQZZDMWYUVGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N5O/c18-16(19,20)11-5-7-12(8-6-11)24-14-4-2-1-3-13(14)15-25-27-28(26-15)9-10-29-17(21,22)23/h1-8,24H,9-10H2.
What are the key properties of 2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 417.31 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 146402505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).