4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol

C11H15ClFNO2 — CID 171881103

IUPAC4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol
SMILESCc1c(F)ccc(C(O)C(O)CCN)c1Cl
InChIInChI=1S/C11H15ClFNO2/c1-6-8(13)3-2-7(10(6)12)11(16)9(15)4-5-14/h2-3,9,11,15-16H,4-5,14H2,1H3
InChIKeyLLZBFVQPMDYFRL-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.53
Rot. Bonds4

About 4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol

4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol (PubChem CID 171881103) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is 4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol
PubChem CID171881103
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC Name4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol
SMILESCc1c(F)ccc(C(O)C(O)CCN)c1Cl
InChIInChI=1S/C11H15ClFNO2/c1-6-8(13)3-2-7(10(6)12)11(16)9(15)4-5-14/h2-3,9,11,15-16H,4-5,14H2,1H3
InChIKeyLLZBFVQPMDYFRL-UHFFFAOYSA-N
XLogP1.53
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol
CID 171880803
3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol
CID 170825868
1-(2-chloro-4-fluoro-3-methylphenyl)ethanol
CID 130090893
4-amino-1-(2,4-dichlorophenyl)butane-1,2-diol
CID 171880819
4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol
CID 171891860
4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol
CID 171880949
1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol
CID 171872120
4-amino-1-(3-methyl-4-pyridinyl)butane-1,2-diol
CID 171880754
3-(3-chloro-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine
CID 84802311
4-amino-1-(3-amino-2-fluorophenyl)butane-1,2-diol
CID 171880979
methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol (CID 171881103) is 4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol is Cc1c(F)ccc(C(O)C(O)CCN)c1Cl.
What is the InChIKey of 4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol?
The InChIKey is LLZBFVQPMDYFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2/c1-6-8(13)3-2-7(10(6)12)11(16)9(15)4-5-14/h2-3,9,11,15-16H,4-5,14H2,1H3.
What are the key properties of 4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol?
4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol has a molecular weight of 247.70 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol is sourced from PubChem (CID 171881103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).