1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]tetrazole

C16H11ClF3N5O3 — CID 60561507

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]tetrazole
SMILESCc1cc(OCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3N5O3/c1-9-6-11(3-5-13(9)25(26)27)28-8-15-21-22-23-24(15)14-4-2-10(17)7-12(14)16(18,19)20/h2-7H,8H2,1H3
InChIKeyXPBRMDFCSYFTNJ-UHFFFAOYSA-N
MW413.74 g/mol
LogP4.13
Rot. Bonds5

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]tetrazole

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]tetrazole (PubChem CID 60561507) has the molecular formula C16H11ClF3N5O3 and a molecular weight of 413.74 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]tetrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]tetrazole
PubChem CID60561507
Molecular FormulaC16H11ClF3N5O3
Molecular Weight413.74 g/mol
Exact Mass413.05
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]tetrazole
SMILESCc1cc(OCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3N5O3/c1-9-6-11(3-5-13(9)25(26)27)28-8-15-21-22-23-24(15)14-4-2-10(17)7-12(14)16(18,19)20/h2-7H,8H2,1H3
InChIKeyXPBRMDFCSYFTNJ-UHFFFAOYSA-N
XLogP4.13
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.74
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[4-Chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile
CID 52727182
4-[[1-[4-Chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile
CID 52727245
3-[[1-[4-Chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]benzonitrile
CID 52727182
1-[4-Chloro-2-(trifluoromethyl)phenyl]-5-[(2-methoxy-5-nitrophenoxy)methyl]tetrazole
CID 52727462
1-[4-Chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole
CID 52727492
1-[4-Chloro-2-(trifluoromethyl)phenyl]-5-[(2-methoxy-5-nitrophenoxy)methyl]tetrazole
CID 52727462
1-[4-Chloro-2-(trifluoromethyl)phenyl]-5-[(5-fluoro-2-nitrophenoxy)methyl]tetrazole
CID 52727577
1-[4-Chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole
CID 52727492
2-[[1-[4-Chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde
CID 52727835
5-[(4-Chloro-2-nitrophenoxy)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
CID 55859892
5-[(2-Chloro-4-nitrophenoxy)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
CID 55859896
5-[(4-Chloro-2-nitrophenoxy)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
CID 55859892

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]tetrazole?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]tetrazole (CID 60561507) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]tetrazole.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]tetrazole?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]tetrazole is Cc1cc(OCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]tetrazole?
The InChIKey is XPBRMDFCSYFTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5O3/c1-9-6-11(3-5-13(9)25(26)27)28-8-15-21-22-23-24(15)14-4-2-10(17)7-12(14)16(18,19)20/h2-7H,8H2,1H3.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]tetrazole?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]tetrazole has a molecular weight of 413.74 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]tetrazole is sourced from PubChem (CID 60561507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).