1-[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone

C19H20F3N3O — CID 90085143

IUPAC1-[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1CC=C(c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)CC1
InChIInChI=1S/C19H20F3N3O/c1-11(26)13-4-6-14(7-5-13)15-8-9-16-18(17(15)19(20,21)22)23-24-25(16)10-12-2-3-12/h6,8-9,12-13H,2-5,7,10H2,1H3
InChIKeyBNEFTPAQCUMBLG-UHFFFAOYSA-N
MW363.38 g/mol
LogP4.63
Rot. Bonds4

About 1-[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone

1-[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone (PubChem CID 90085143) has the molecular formula C19H20F3N3O and a molecular weight of 363.38 g/mol. Its IUPAC name is 1-[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone
PubChem CID90085143
Molecular FormulaC19H20F3N3O
Molecular Weight363.38 g/mol
Exact Mass363.16
IUPAC Name1-[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1CC=C(c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)CC1
InChIInChI=1S/C19H20F3N3O/c1-11(26)13-4-6-14(7-5-13)15-8-9-16-18(17(15)19(20,21)22)23-24-25(16)10-12-2-3-12/h6,8-9,12-13H,2-5,7,10H2,1H3
InChIKeyBNEFTPAQCUMBLG-UHFFFAOYSA-N
XLogP4.63
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone (CID 90085143) is 1-[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone is CC(=O)C1CC=C(c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone?
The InChIKey is BNEFTPAQCUMBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O/c1-11(26)13-4-6-14(7-5-13)15-8-9-16-18(17(15)19(20,21)22)23-24-25(16)10-12-2-3-12/h6,8-9,12-13H,2-5,7,10H2,1H3.
What are the key properties of 1-[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone?
1-[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone has a molecular weight of 363.38 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 90085143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).