2-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-1-ol

C13H18ClFO — CID 102863692

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)C(CO)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H18ClFO/c1-13(2,3)10(8-16)7-9-5-4-6-11(14)12(9)15/h4-6,10,16H,7-8H2,1-3H3
InChIKeyCVPTUJCYMCLJAT-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.68
Rot. Bonds3

About 2-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-1-ol

2-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-1-ol (PubChem CID 102863692) has the molecular formula C13H18ClFO and a molecular weight of 244.74 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-1-ol
PubChem CID102863692
Molecular FormulaC13H18ClFO
Molecular Weight244.74 g/mol
Exact Mass244.10
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)C(CO)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H18ClFO/c1-13(2,3)10(8-16)7-9-5-4-6-11(14)12(9)15/h4-6,10,16H,7-8H2,1-3H3
InChIKeyCVPTUJCYMCLJAT-UHFFFAOYSA-N
XLogP3.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 82803053
2-amino-3-(3-chloro-2-fluorophenyl)propan-1-ol;hydrochloride
CID 170892601
1-(3-chloro-2-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-ol
CID 102857480
1-(3-bromo-2-methylpropyl)-3-chloro-2-fluorobenzene
CID 102863780
1-(3-chloro-2-fluorophenyl)-3-methylbutan-2-amine
CID 82805455
1-(3-chloro-2-fluorophenyl)butane-2,3-diol
CID 103452798
2-(3-chloro-2-fluorophenyl)-1-(2,6-difluorophenyl)ethanol
CID 82802615
1-chloro-3-(4-chloro-2-methylpentyl)-2-fluorobenzene
CID 102862274
2-(3-chloro-2-fluorophenyl)-1-cyclopropylethanol
CID 82802724
1-(3-chloro-2-fluorophenyl)pentane-2,3-diol
CID 103454687
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 114987154
1-(3-chloro-2-fluorophenyl)-4-methylpentan-2-ol
CID 82802177

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-1-ol?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-1-ol (CID 102863692) is 2-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-1-ol is CC(C)(C)C(CO)Cc1cccc(Cl)c1F.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-1-ol?
The InChIKey is CVPTUJCYMCLJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO/c1-13(2,3)10(8-16)7-9-5-4-6-11(14)12(9)15/h4-6,10,16H,7-8H2,1-3H3.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-1-ol?
2-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-1-ol has a molecular weight of 244.74 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 102863692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).