methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate

C17H10ClF6N5O2 — CID 19609788

IUPACmethyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate
SMILESCOC(=O)N(c1ccc(C(F)(F)F)cc1Cl)c1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H10ClF6N5O2/c1-31-15(30)28(13-7-4-10(8-12(13)18)17(22,23)24)14-25-26-27-29(14)11-5-2-9(3-6-11)16(19,20)21/h2-8H,1H3
InChIKeyZQZKZEDZHJGZJV-UHFFFAOYSA-N
MW465.74 g/mol
LogP5.26
Rot. Bonds3

About methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate

methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate (PubChem CID 19609788) has the molecular formula C17H10ClF6N5O2 and a molecular weight of 465.74 g/mol. Its IUPAC name is methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate
PubChem CID19609788
Molecular FormulaC17H10ClF6N5O2
Molecular Weight465.74 g/mol
Exact Mass465.04
IUPAC Namemethyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate
SMILESCOC(=O)N(c1ccc(C(F)(F)F)cc1Cl)c1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H10ClF6N5O2/c1-31-15(30)28(13-7-4-10(8-12(13)18)17(22,23)24)14-25-26-27-29(14)11-5-2-9(3-6-11)16(19,20)21/h2-8H,1H3
InChIKeyZQZKZEDZHJGZJV-UHFFFAOYSA-N
XLogP5.26
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.74
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 110604261
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N,N-dimethyltetrazol-5-amine
CID 1487159
2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline
CID 55989209
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16649127
N-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide
CID 54097394
1-(4-chlorophenyl)-N,N-dimethyltetrazol-5-amine
CID 539378
(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
CID 27109419
[2-chloro-4-(trifluoromethyl)phenyl] carbamate
CID 68755563
1-(4-chlorophenyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91039946
methyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
CID 102436225
N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzamide
CID 16799188
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CID 10525434

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate?
The IUPAC name of methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate (CID 19609788) is methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate.
What is the SMILES notation for methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate?
The canonical SMILES for methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate is COC(=O)N(c1ccc(C(F)(F)F)cc1Cl)c1nnnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate?
The InChIKey is ZQZKZEDZHJGZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF6N5O2/c1-31-15(30)28(13-7-4-10(8-12(13)18)17(22,23)24)14-25-26-27-29(14)11-5-2-9(3-6-11)16(19,20)21/h2-8H,1H3.
What are the key properties of methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate?
methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate has a molecular weight of 465.74 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate is sourced from PubChem (CID 19609788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).