4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol

C15H19F3O — CID 65085438

IUPAC4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol
SMILESCC1(C)CCCC(O)(c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C15H19F3O/c1-14(2)6-3-7-15(19,9-8-14)10-4-5-11(16)13(18)12(10)17/h4-5,19H,3,6-9H2,1-2H3
InChIKeyNNZSVIAUTBASGE-UHFFFAOYSA-N
MW272.31 g/mol
LogP4.28
Rot. Bonds1

About 4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol

4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol (PubChem CID 65085438) has the molecular formula C15H19F3O and a molecular weight of 272.31 g/mol. Its IUPAC name is 4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol
PubChem CID65085438
Molecular FormulaC15H19F3O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol
SMILESCC1(C)CCCC(O)(c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C15H19F3O/c1-14(2)6-3-7-15(19,9-8-14)10-4-5-11(16)13(18)12(10)17/h4-5,19H,3,6-9H2,1-2H3
InChIKeyNNZSVIAUTBASGE-UHFFFAOYSA-N
XLogP4.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol?
The IUPAC name of 4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol (CID 65085438) is 4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol.
What is the SMILES notation for 4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol?
The canonical SMILES for 4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol is CC1(C)CCCC(O)(c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol?
The InChIKey is NNZSVIAUTBASGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O/c1-14(2)6-3-7-15(19,9-8-14)10-4-5-11(16)13(18)12(10)17/h4-5,19H,3,6-9H2,1-2H3.
What are the key properties of 4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol?
4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol has a molecular weight of 272.31 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol is sourced from PubChem (CID 65085438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).