2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

C21H25ClF4O2 — CID 142813269

IUPAC2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CC1=C(Cl)CCC=C1C)C(F)(F)F
InChIInChI=1S/C21H25ClF4O2/c1-13-6-5-7-17(22)15(13)11-20(27,21(24,25)26)12-19(2,3)16-10-14(23)8-9-18(16)28-4/h6,8-10,27H,5,7,11-12H2,1-4H3
InChIKeyMPFOKFKRBBNXRB-UHFFFAOYSA-N
MW420.87 g/mol
LogP6.42
Rot. Bonds6

About 2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 142813269) has the molecular formula C21H25ClF4O2 and a molecular weight of 420.87 g/mol. Its IUPAC name is 2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
PubChem CID142813269
Molecular FormulaC21H25ClF4O2
Molecular Weight420.87 g/mol
Exact Mass420.15
IUPAC Name2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CC1=C(Cl)CCC=C1C)C(F)(F)F
InChIInChI=1S/C21H25ClF4O2/c1-13-6-5-7-17(22)15(13)11-20(27,21(24,25)26)12-19(2,3)16-10-14(23)8-9-18(16)28-4/h6,8-10,27H,5,7,11-12H2,1-4H3
InChIKeyMPFOKFKRBBNXRB-UHFFFAOYSA-N
XLogP6.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.87
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The IUPAC name of 2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 142813269) is 2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.
What is the SMILES notation for 2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The canonical SMILES for 2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(CC1=C(Cl)CCC=C1C)C(F)(F)F.
What is the InChIKey of 2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The InChIKey is MPFOKFKRBBNXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF4O2/c1-13-6-5-7-17(22)15(13)11-20(27,21(24,25)26)12-19(2,3)16-10-14(23)8-9-18(16)28-4/h6,8-10,27H,5,7,11-12H2,1-4H3.
What are the key properties of 2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 420.87 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 142813269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).