2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol

C13H18ClFO — CID 66025240

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol
SMILESCCCC(C)(CO)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFO/c1-3-6-13(2,9-16)8-10-4-5-11(15)7-12(10)14/h4-5,7,16H,3,6,8-9H2,1-2H3
InChIKeyCYUIVVCQBBOZQR-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.82
Rot. Bonds5

About 2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol

2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol (PubChem CID 66025240) has the molecular formula C13H18ClFO and a molecular weight of 244.74 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol
PubChem CID66025240
Molecular FormulaC13H18ClFO
Molecular Weight244.74 g/mol
Exact Mass244.10
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol
SMILESCCCC(C)(CO)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFO/c1-3-6-13(2,9-16)8-10-4-5-11(15)7-12(10)14/h4-5,7,16H,3,6,8-9H2,1-2H3
InChIKeyCYUIVVCQBBOZQR-UHFFFAOYSA-N
XLogP3.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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

2-[(2-chloro-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 62725874
1-(2-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 65146783
3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one
CID 116557072
1-(2-chloro-4-fluorophenyl)-2-methyl-3-(methylamino)propan-2-ol
CID 66039362
5-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
CID 64715292
1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene
CID 106870681
2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid
CID 63402527
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylpropane-1,3-diol
CID 105376091
1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)propan-2-ol
CID 65145046
1-(2-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-2-methylpropan-2-ol
CID 114832677
2-methyl-2-[(2-methylphenyl)methyl]pentan-1-ol
CID 66025238
1-(2-chloro-4-fluorophenyl)-2-(2,4-dichloro-5-fluorophenyl)propan-2-ol
CID 65146594

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol (CID 66025240) is 2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol is CCCC(C)(CO)Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol?
The InChIKey is CYUIVVCQBBOZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO/c1-3-6-13(2,9-16)8-10-4-5-11(15)7-12(10)14/h4-5,7,16H,3,6,8-9H2,1-2H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol?
2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol has a molecular weight of 244.74 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol is sourced from PubChem (CID 66025240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).