2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol

C14H20ClFO2 — CID 102863925

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
SMILESCC(C)CC(CO)(CO)Cc1cccc(Cl)c1F
InChIInChI=1S/C14H20ClFO2/c1-10(2)6-14(8-17,9-18)7-11-4-3-5-12(15)13(11)16/h3-5,10,17-18H,6-9H2,1-2H3
InChIKeyORMPTMHLYZAMAZ-UHFFFAOYSA-N
MW274.76 g/mol
LogP3.04
Rot. Bonds6

About 2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol

2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol (PubChem CID 102863925) has the molecular formula C14H20ClFO2 and a molecular weight of 274.76 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
PubChem CID102863925
Molecular FormulaC14H20ClFO2
Molecular Weight274.76 g/mol
Exact Mass274.11
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
SMILESCC(C)CC(CO)(CO)Cc1cccc(Cl)c1F
InChIInChI=1S/C14H20ClFO2/c1-10(2)6-14(8-17,9-18)7-11-4-3-5-12(15)13(11)16/h3-5,10,17-18H,6-9H2,1-2H3
InChIKeyORMPTMHLYZAMAZ-UHFFFAOYSA-N
XLogP3.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.76
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol 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

2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
CID 112654949
2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
CID 102863931
4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol
CID 102857067
3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 102863427
1-(3-chloro-2-fluorophenyl)butane-2,3-diol
CID 103452798
1-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 82803053
1-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluorobenzene
CID 79448312
2-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine
CID 102864838
1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene
CID 102863972
1-(3-chloro-2-fluorophenyl)-4-methylpentan-2-ol
CID 82802177
1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol
CID 83160800
4-(3-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 102864418

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol (CID 102863925) is 2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol is CC(C)CC(CO)(CO)Cc1cccc(Cl)c1F.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol?
The InChIKey is ORMPTMHLYZAMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFO2/c1-10(2)6-14(8-17,9-18)7-11-4-3-5-12(15)13(11)16/h3-5,10,17-18H,6-9H2,1-2H3.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol?
2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol has a molecular weight of 274.76 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol is sourced from PubChem (CID 102863925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).