1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol

C13H18ClFO — CID 114852559

IUPAC1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol
SMILESCC(C)(C)C(C)(O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H18ClFO/c1-12(2,3)13(4,16)8-9-5-6-10(14)7-11(9)15/h5-7,16H,8H2,1-4H3
InChIKeyYUTFHROUUQCJKC-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.82
Rot. Bonds2

About 1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol

1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol (PubChem CID 114852559) has the molecular formula C13H18ClFO and a molecular weight of 244.74 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol
PubChem CID114852559
Molecular FormulaC13H18ClFO
Molecular Weight244.74 g/mol
Exact Mass244.10
IUPAC Name1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol
SMILESCC(C)(C)C(C)(O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H18ClFO/c1-12(2,3)13(4,16)8-9-5-6-10(14)7-11(9)15/h5-7,16H,8H2,1-4H3
InChIKeyYUTFHROUUQCJKC-UHFFFAOYSA-N
XLogP3.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-1-(2-ethyl-2-methylbutyl)-2-fluorobenzene
CID 70931596
4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene
CID 114862097
1-(4-chloro-2-fluorophenyl)-2-(2,4-dichloro-5-fluorophenyl)propan-2-ol
CID 114851814
1-(4-chloro-2-fluorophenyl)-2,5-dimethylhexan-2-ol
CID 114280035
1-(4-chloro-2-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446096
1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol
CID 114861726
N-tert-butyl-4-(4-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-amine
CID 114862692
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene
CID 114862219
2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile
CID 114861473
1-(4-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)propan-2-ol
CID 114851769
1-(4-chloro-2-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 114861733
1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)-2-methylpropan-2-amine
CID 114853577

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol (CID 114852559) is 1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol is CC(C)(C)C(C)(O)Cc1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol?
The InChIKey is YUTFHROUUQCJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO/c1-12(2,3)13(4,16)8-9-5-6-10(14)7-11(9)15/h5-7,16H,8H2,1-4H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol?
1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol has a molecular weight of 244.74 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol is sourced from PubChem (CID 114852559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).