2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol

C21H28FNO3 — CID 102224577

IUPAC2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol
SMILESCCCCc1ccc(Oc2ccc(CCC(N)(CO)CO)cc2F)cc1
InChIInChI=1S/C21H28FNO3/c1-2-3-4-16-5-8-18(9-6-16)26-20-10-7-17(13-19(20)22)11-12-21(23,14-24)15-25/h5-10,13,24-25H,2-4,11-12,14-15,23H2,1H3
InChIKeyFCWQMHCVQCXTIG-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.58
Rot. Bonds10

About 2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol (PubChem CID 102224577) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol
PubChem CID102224577
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Name2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol
SMILESCCCCc1ccc(Oc2ccc(CCC(N)(CO)CO)cc2F)cc1
InChIInChI=1S/C21H28FNO3/c1-2-3-4-16-5-8-18(9-6-16)26-20-10-7-17(13-19(20)22)11-12-21(23,14-24)15-25/h5-10,13,24-25H,2-4,11-12,14-15,23H2,1H3
InChIKeyFCWQMHCVQCXTIG-UHFFFAOYSA-N
XLogP3.58
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]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

4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene
CID 107089012
1-[4-(4-butylphenoxy)-3-fluorophenyl]-2-hydroxyethanone
CID 158011620
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
3-fluoro-4-(4-hexylphenoxy)benzamide
CID 142415242
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol
CID 58709703
1-[3-fluoro-4-(4-propylphenoxy)phenyl]ethanone
CID 63532362
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
2-amino-5-(4-butylphenoxy)-2-ethylpentan-1-ol
CID 106810666

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol (CID 102224577) is 2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol is CCCCc1ccc(Oc2ccc(CCC(N)(CO)CO)cc2F)cc1.
What is the InChIKey of 2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol?
The InChIKey is FCWQMHCVQCXTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-2-3-4-16-5-8-18(9-6-16)26-20-10-7-17(13-19(20)22)11-12-21(23,14-24)15-25/h5-10,13,24-25H,2-4,11-12,14-15,23H2,1H3.
What are the key properties of 2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol has a molecular weight of 361.46 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 102224577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).