5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole

C25H29F3N4 — CID 70236432

IUPAC5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole
SMILESCC1=CC2=C(CC1C=C(c1ccc(-c3nn[nH]n3)cc1)C(F)(F)F)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H29F3N4/c1-15-12-20-21(24(4,5)11-10-23(20,2)3)14-18(15)13-19(25(26,27)28)16-6-8-17(9-7-16)22-29-31-32-30-22/h6-9,12-13,18H,10-11,14H2,1-5H3,(H,29,30,31,32)
InChIKeySQMJWOYYCDZGCX-UHFFFAOYSA-N
MW442.53 g/mol
LogP6.92
Rot. Bonds3

About 5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole

5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole (PubChem CID 70236432) has the molecular formula C25H29F3N4 and a molecular weight of 442.53 g/mol. Its IUPAC name is 5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole
PubChem CID70236432
Molecular FormulaC25H29F3N4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC Name5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole
SMILESCC1=CC2=C(CC1C=C(c1ccc(-c3nn[nH]n3)cc1)C(F)(F)F)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H29F3N4/c1-15-12-20-21(24(4,5)11-10-23(20,2)3)14-18(15)13-19(25(26,27)28)16-6-8-17(9-7-16)22-29-31-32-30-22/h6-9,12-13,18H,10-11,14H2,1-5H3,(H,29,30,31,32)
InChIKeySQMJWOYYCDZGCX-UHFFFAOYSA-N
XLogP6.92
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole (CID 70236432) is 5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole is CC1=CC2=C(CC1C=C(c1ccc(-c3nn[nH]n3)cc1)C(F)(F)F)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole?
The InChIKey is SQMJWOYYCDZGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4/c1-15-12-20-21(24(4,5)11-10-23(20,2)3)14-18(15)13-19(25(26,27)28)16-6-8-17(9-7-16)22-29-31-32-30-22/h6-9,12-13,18H,10-11,14H2,1-5H3,(H,29,30,31,32).
What are the key properties of 5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole?
5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole has a molecular weight of 442.53 g/mol, XLogP of 6.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3,3,3-trifluoro-1-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]-2H-tetrazole is sourced from PubChem (CID 70236432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).