methyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate

C16H23FO3 — CID 114834469

IUPACmethyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate
SMILESCCCCC(C(=O)OC)C(C)(O)Cc1cccc(F)c1
InChIInChI=1S/C16H23FO3/c1-4-5-9-14(15(18)20-3)16(2,19)11-12-7-6-8-13(17)10-12/h6-8,10,14,19H,4-5,9,11H2,1-3H3
InChIKeyKERGBMPYGCVCBJ-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.10
Rot. Bonds7

About methyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate

methyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate (PubChem CID 114834469) has the molecular formula C16H23FO3 and a molecular weight of 282.35 g/mol. Its IUPAC name is methyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate.

Molecular Properties

Compound Namemethyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate
PubChem CID114834469
Molecular FormulaC16H23FO3
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Namemethyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate
SMILESCCCCC(C(=O)OC)C(C)(O)Cc1cccc(F)c1
InChIInChI=1S/C16H23FO3/c1-4-5-9-14(15(18)20-3)16(2,19)11-12-7-6-8-13(17)10-12/h6-8,10,14,19H,4-5,9,11H2,1-3H3
InChIKeyKERGBMPYGCVCBJ-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 60798491
methyl 2-amino-5-(3-fluorophenyl)pentanoate
CID 116851642
3-ethyl-1-(3-fluorophenyl)heptan-2-one
CID 61079356
[(2R)-3-(3-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7020806
methyl 2-[(4-fluorophenyl)methyl]hexanoate
CID 175504475
butyl (2R)-2-amino-3-(3-fluorophenyl)propanoate
CID 118369971
ethyl (2R)-2-acetamido-3-(3-fluorophenyl)-2-methylpropanoate
CID 10587890
(2S)-2-amino-N-[(3-fluorophenyl)methyl]-N-methylhexanamide
CID 103830963
3-ethyl-1-(3-fluorophenyl)heptan-2-ol
CID 63017524
methyl (2R,3S)-4-(3-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90878773
2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362291
N'-(2-tert-butylundecanoyl)-3-fluorobenzohydrazide
CID 67922236

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate?
The IUPAC name of methyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate (CID 114834469) is methyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate.
What is the SMILES notation for methyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate?
The canonical SMILES for methyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate is CCCCC(C(=O)OC)C(C)(O)Cc1cccc(F)c1.
What is the InChIKey of methyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate?
The InChIKey is KERGBMPYGCVCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO3/c1-4-5-9-14(15(18)20-3)16(2,19)11-12-7-6-8-13(17)10-12/h6-8,10,14,19H,4-5,9,11H2,1-3H3.
What are the key properties of methyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate?
methyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate has a molecular weight of 282.35 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate is sourced from PubChem (CID 114834469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).