1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hept-6-en-3-ol

C18H21ClF3N3O2 — CID 14350637

IUPAC1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hept-6-en-3-ol
SMILESC=CCC(C(O)C(C)(C)Cc1ccc(OC(F)(F)F)c(Cl)c1)n1cncn1
InChIInChI=1S/C18H21ClF3N3O2/c1-4-5-14(25-11-23-10-24-25)16(26)17(2,3)9-12-6-7-15(13(19)8-12)27-18(20,21)22/h4,6-8,10-11,14,16,26H,1,5,9H2,2-3H3
InChIKeyLUJMDYAYKFBNRR-UHFFFAOYSA-N
MW403.83 g/mol
LogP4.58
Rot. Bonds8

About 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hept-6-en-3-ol

1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hept-6-en-3-ol (PubChem CID 14350637) has the molecular formula C18H21ClF3N3O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hept-6-en-3-ol.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hept-6-en-3-ol
PubChem CID14350637
Molecular FormulaC18H21ClF3N3O2
Molecular Weight403.83 g/mol
Exact Mass403.13
IUPAC Name1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hept-6-en-3-ol
SMILESC=CCC(C(O)C(C)(C)Cc1ccc(OC(F)(F)F)c(Cl)c1)n1cncn1
InChIInChI=1S/C18H21ClF3N3O2/c1-4-5-14(25-11-23-10-24-25)16(26)17(2,3)9-12-6-7-15(13(19)8-12)27-18(20,21)22/h4,6-8,10-11,14,16,26H,1,5,9H2,2-3H3
InChIKeyLUJMDYAYKFBNRR-UHFFFAOYSA-N
XLogP4.58
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hept-6-en-3-ol?
The IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hept-6-en-3-ol (CID 14350637) is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hept-6-en-3-ol.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hept-6-en-3-ol?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hept-6-en-3-ol is C=CCC(C(O)C(C)(C)Cc1ccc(OC(F)(F)F)c(Cl)c1)n1cncn1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hept-6-en-3-ol?
The InChIKey is LUJMDYAYKFBNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O2/c1-4-5-14(25-11-23-10-24-25)16(26)17(2,3)9-12-6-7-15(13(19)8-12)27-18(20,21)22/h4,6-8,10-11,14,16,26H,1,5,9H2,2-3H3.
What are the key properties of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hept-6-en-3-ol?
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hept-6-en-3-ol has a molecular weight of 403.83 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hept-6-en-3-ol is sourced from PubChem (CID 14350637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).