1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one

C17H14F3N5O2 — CID 163775591

IUPAC1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one
SMILESCC(=O)Cn1nnc(-c2ccccc2Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C17H14F3N5O2/c1-11(26)10-25-23-16(22-24-25)14-4-2-3-5-15(14)21-12-6-8-13(9-7-12)27-17(18,19)20/h2-9,21H,10H2,1H3
InChIKeyMKDNFQIRDLITDQ-UHFFFAOYSA-N
MW377.33 g/mol
LogP3.57
Rot. Bonds6

About 1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one

1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one (PubChem CID 163775591) has the molecular formula C17H14F3N5O2 and a molecular weight of 377.33 g/mol. Its IUPAC name is 1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one
PubChem CID163775591
Molecular FormulaC17H14F3N5O2
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC Name1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one
SMILESCC(=O)Cn1nnc(-c2ccccc2Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C17H14F3N5O2/c1-11(26)10-25-23-16(22-24-25)14-4-2-3-5-15(14)21-12-6-8-13(9-7-12)27-17(18,19)20/h2-9,21H,10H2,1H3
InChIKeyMKDNFQIRDLITDQ-UHFFFAOYSA-N
XLogP3.57
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[3-(dimethylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethoxy)phenyl]aniline
CID 142468197
ethane;2-(2H-tetrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 142468341
2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 146402505
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
2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid
CID 146402521
N-ethyl-2-(5-phenyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 167242614
[3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate
CID 175016197
tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate
CID 142468076
N-(4-methoxyphenyl)-2-[5-[2-[(2-phenoxyacetyl)amino]phenyl]tetrazol-2-yl]acetamide
CID 1463830
4-methoxy-N-[2-[2-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
CID 1463805

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one?
The IUPAC name of 1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one (CID 163775591) is 1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one?
The canonical SMILES for 1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one is CC(=O)Cn1nnc(-c2ccccc2Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one?
The InChIKey is MKDNFQIRDLITDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2/c1-11(26)10-25-23-16(22-24-25)14-4-2-3-5-15(14)21-12-6-8-13(9-7-12)27-17(18,19)20/h2-9,21H,10H2,1H3.
What are the key properties of 1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one?
1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one has a molecular weight of 377.33 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one is sourced from PubChem (CID 163775591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).