1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol

C12H16ClFO — CID 81045782

IUPAC1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol
SMILESCc1cc(C(O)CC(C)C)c(Cl)cc1F
InChIInChI=1S/C12H16ClFO/c1-7(2)4-12(15)9-5-8(3)11(14)6-10(9)13/h5-7,12,15H,4H2,1-3H3
InChIKeyBQEGZLRWMYJUFC-UHFFFAOYSA-N
MW230.71 g/mol
LogP3.87
Rot. Bonds3

About 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol

1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol (PubChem CID 81045782) has the molecular formula C12H16ClFO and a molecular weight of 230.71 g/mol. Its IUPAC name is 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol
PubChem CID81045782
Molecular FormulaC12H16ClFO
Molecular Weight230.71 g/mol
Exact Mass230.09
IUPAC Name1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol
SMILESCc1cc(C(O)CC(C)C)c(Cl)cc1F
InChIInChI=1S/C12H16ClFO/c1-7(2)4-12(15)9-5-8(3)11(14)6-10(9)13/h5-7,12,15H,4H2,1-3H3
InChIKeyBQEGZLRWMYJUFC-UHFFFAOYSA-N
XLogP3.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 81045937
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CID 81050654
1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoropropan-1-ol
CID 81046025
1-chloro-5-fluoro-4-methyl-2-propan-2-ylbenzene
CID 59135078
1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol
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1-(2-chloro-4,5-difluorophenyl)-3-methylpentan-1-ol
CID 107477075
1-(2-chloro-5-fluoro-4-methylphenyl)-2-methylsulfanylethanol
CID 116830259
1-(2-fluoro-5-methylphenyl)-3-methylbutan-1-ol
CID 62789444
1-(4-chloro-2-fluorophenyl)-3-methylbutan-1-ol
CID 63082094
1-(2-chloro-4-fluoro-5-methylphenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103165503
(2-chloro-4-fluoro-5-methylphenyl)-[1-(2-methylpropyl)cyclopentyl]methanol
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1-(2,5-difluorophenyl)-3-methylbutan-1-ol
CID 61100112

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol?
The IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol (CID 81045782) is 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol.
What is the SMILES notation for 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol?
The canonical SMILES for 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol is Cc1cc(C(O)CC(C)C)c(Cl)cc1F.
What is the InChIKey of 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol?
The InChIKey is BQEGZLRWMYJUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO/c1-7(2)4-12(15)9-5-8(3)11(14)6-10(9)13/h5-7,12,15H,4H2,1-3H3.
What are the key properties of 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol?
1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol has a molecular weight of 230.71 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol is sourced from PubChem (CID 81045782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).