9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane

C18H21ClF3N5O2 — CID 139008508

IUPAC9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane
SMILESCC1(C)CN(Cc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)CC2(CCOC2)O1
InChIInChI=1S/C18H21ClF3N5O2/c1-16(2)9-26(10-17(29-16)5-6-28-11-17)8-15-23-24-25-27(15)14-4-3-12(19)7-13(14)18(20,21)22/h3-4,7H,5-6,8-11H2,1-2H3
InChIKeyNJHGOSAHMCIMQZ-UHFFFAOYSA-N
MW431.85 g/mol
LogP3.10
Rot. Bonds3

About 9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane

9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane (PubChem CID 139008508) has the molecular formula C18H21ClF3N5O2 and a molecular weight of 431.85 g/mol. Its IUPAC name is 9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane
PubChem CID139008508
Molecular FormulaC18H21ClF3N5O2
Molecular Weight431.85 g/mol
Exact Mass431.13
IUPAC Name9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane
SMILESCC1(C)CN(Cc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)CC2(CCOC2)O1
InChIInChI=1S/C18H21ClF3N5O2/c1-16(2)9-26(10-17(29-16)5-6-28-11-17)8-15-23-24-25-27(15)14-4-3-12(19)7-13(14)18(20,21)22/h3-4,7H,5-6,8-11H2,1-2H3
InChIKeyNJHGOSAHMCIMQZ-UHFFFAOYSA-N
XLogP3.10
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane (CID 139008508) is 9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane is CC1(C)CN(Cc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)CC2(CCOC2)O1.
What is the InChIKey of 9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane?
The InChIKey is NJHGOSAHMCIMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N5O2/c1-16(2)9-26(10-17(29-16)5-6-28-11-17)8-15-23-24-25-27(15)14-4-3-12(19)7-13(14)18(20,21)22/h3-4,7H,5-6,8-11H2,1-2H3.
What are the key properties of 9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane?
9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane has a molecular weight of 431.85 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 139008508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).