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

C18H17ClF3N5O — CID 55857084

IUPAC1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine
SMILESCOc1ccc(Cl)cc1CN(C)Cc1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17ClF3N5O/c1-26(10-12-9-14(19)5-8-16(12)28-2)11-17-23-24-25-27(17)15-6-3-13(4-7-15)18(20,21)22/h3-9H,10-11H2,1-2H3
InChIKeyAIHRVIOPJPFGPR-UHFFFAOYSA-N
MW411.82 g/mol
LogP3.98
Rot. Bonds6

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

1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine (PubChem CID 55857084) has the molecular formula C18H17ClF3N5O and a molecular weight of 411.82 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine
PubChem CID55857084
Molecular FormulaC18H17ClF3N5O
Molecular Weight411.82 g/mol
Exact Mass411.11
IUPAC Name1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine
SMILESCOc1ccc(Cl)cc1CN(C)Cc1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17ClF3N5O/c1-26(10-12-9-14(19)5-8-16(12)28-2)11-17-23-24-25-27(17)15-6-3-13(4-7-15)18(20,21)22/h3-9H,10-11H2,1-2H3
InChIKeyAIHRVIOPJPFGPR-UHFFFAOYSA-N
XLogP3.98
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine (CID 55857084) is 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine is COc1ccc(Cl)cc1CN(C)Cc1nnnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine?
The InChIKey is AIHRVIOPJPFGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O/c1-26(10-12-9-14(19)5-8-16(12)28-2)11-17-23-24-25-27(17)15-6-3-13(4-7-15)18(20,21)22/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine?
1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine has a molecular weight of 411.82 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine is sourced from PubChem (CID 55857084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).