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

C16H22BrFO — CID 81314859

IUPAC1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
SMILESCC1CC(C)(C)CCC1(O)Cc1cc(F)ccc1Br
InChIInChI=1S/C16H22BrFO/c1-11-9-15(2,3)6-7-16(11,19)10-12-8-13(18)4-5-14(12)17/h4-5,8,11,19H,6-7,9-10H2,1-3H3
InChIKeyNMZSHDITCGVMQE-UHFFFAOYSA-N
MW329.25 g/mol
LogP4.71
Rot. Bonds2

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

1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol (PubChem CID 81314859) has the molecular formula C16H22BrFO and a molecular weight of 329.25 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
PubChem CID81314859
Molecular FormulaC16H22BrFO
Molecular Weight329.25 g/mol
Exact Mass328.08
IUPAC Name1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
SMILESCC1CC(C)(C)CCC1(O)Cc1cc(F)ccc1Br
InChIInChI=1S/C16H22BrFO/c1-11-9-15(2,3)6-7-16(11,19)10-12-8-13(18)4-5-14(12)17/h4-5,8,11,19H,6-7,9-10H2,1-3H3
InChIKeyNMZSHDITCGVMQE-UHFFFAOYSA-N
XLogP4.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 81315223
1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 103047716
1-[(2-bromo-5-fluorophenyl)methyl]cyclopropan-1-ol
CID 117364001
1-[(2-bromo-5-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
CID 82855647
4-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-ol
CID 105365802
1-[(4-iodophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 81313908
2,4,4-trimethyl-1-[(3-methylphenyl)methyl]cyclohexan-1-ol
CID 81314321
2,4,4-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol
CID 81304989
1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 81314999
1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol
CID 65151763
2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexan-1-amine
CID 81014650
1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103961178

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol (CID 81314859) is 1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol is CC1CC(C)(C)CCC1(O)Cc1cc(F)ccc1Br.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol?
The InChIKey is NMZSHDITCGVMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFO/c1-11-9-15(2,3)6-7-16(11,19)10-12-8-13(18)4-5-14(12)17/h4-5,8,11,19H,6-7,9-10H2,1-3H3.
What are the key properties of 1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol?
1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol has a molecular weight of 329.25 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol is sourced from PubChem (CID 81314859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).