1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol

C11H14ClF2NO2 — CID 171890043

IUPAC1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C11H14ClF2NO2/c1-15-3-2-9(16)11(17)6-4-7(13)10(12)8(14)5-6/h4-5,9,11,15-17H,2-3H2,1H3
InChIKeyPWVVZEOZIJQNCX-UHFFFAOYSA-N
MW265.69 g/mol
LogP1.62
Rot. Bonds5

About 1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol

1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171890043) has the molecular formula C11H14ClF2NO2 and a molecular weight of 265.69 g/mol. Its IUPAC name is 1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171890043
Molecular FormulaC11H14ClF2NO2
Molecular Weight265.69 g/mol
Exact Mass265.07
IUPAC Name1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C11H14ClF2NO2/c1-15-3-2-9(16)11(17)6-4-7(13)10(12)8(14)5-6/h4-5,9,11,15-17H,2-3H2,1H3
InChIKeyPWVVZEOZIJQNCX-UHFFFAOYSA-N
XLogP1.62
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.69
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile
CID 171890638
4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid
CID 171890797
1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890049
tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884667
1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890244
1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889780
4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol
CID 171879291
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
tert-butyl N-[4-(3,4-dichloro-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884666
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890745

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol (CID 171890043) is 1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cc(F)c(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is PWVVZEOZIJQNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2NO2/c1-15-3-2-9(16)11(17)6-4-7(13)10(12)8(14)5-6/h4-5,9,11,15-17H,2-3H2,1H3.
What are the key properties of 1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol?
1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 265.69 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).