1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol

C16H22ClFO — CID 103047716

IUPAC1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
SMILESCC1CC(C)(C)CCC1(O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C16H22ClFO/c1-11-9-15(2,3)6-7-16(11,19)10-12-8-13(17)4-5-14(12)18/h4-5,8,11,19H,6-7,9-10H2,1-3H3
InChIKeyHJAGWXWHNVTLRQ-UHFFFAOYSA-N
MW284.80 g/mol
LogP4.60
Rot. Bonds2

About 1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol

1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol (PubChem CID 103047716) has the molecular formula C16H22ClFO and a molecular weight of 284.80 g/mol. Its IUPAC name is 1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
PubChem CID103047716
Molecular FormulaC16H22ClFO
Molecular Weight284.80 g/mol
Exact Mass284.13
IUPAC Name1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
SMILESCC1CC(C)(C)CCC1(O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C16H22ClFO/c1-11-9-15(2,3)6-7-16(11,19)10-12-8-13(17)4-5-14(12)18/h4-5,8,11,19H,6-7,9-10H2,1-3H3
InChIKeyHJAGWXWHNVTLRQ-UHFFFAOYSA-N
XLogP4.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.80
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol?
The IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol (CID 103047716) is 1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol?
The canonical SMILES for 1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol is CC1CC(C)(C)CCC1(O)Cc1cc(Cl)ccc1F.
What is the InChIKey of 1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol?
The InChIKey is HJAGWXWHNVTLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFO/c1-11-9-15(2,3)6-7-16(11,19)10-12-8-13(17)4-5-14(12)18/h4-5,8,11,19H,6-7,9-10H2,1-3H3.
What are the key properties of 1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol?
1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol has a molecular weight of 284.80 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol is sourced from PubChem (CID 103047716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).