1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol

C10H11ClF3NO3 — CID 171862958

IUPAC1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol
SMILESNc1cc(OC(F)(F)F)ccc1C(O)C(O)CCl
InChIInChI=1S/C10H11ClF3NO3/c11-4-8(16)9(17)6-2-1-5(3-7(6)15)18-10(12,13)14/h1-3,8-9,16-17H,4,15H2
InChIKeyJXJBJHHDOWLRSU-UHFFFAOYSA-N
MW285.65 g/mol
LogP1.80
Rot. Bonds4

About 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol

1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol (PubChem CID 171862958) has the molecular formula C10H11ClF3NO3 and a molecular weight of 285.65 g/mol. Its IUPAC name is 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol.

Molecular Properties

Compound Name1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol
PubChem CID171862958
Molecular FormulaC10H11ClF3NO3
Molecular Weight285.65 g/mol
Exact Mass285.04
IUPAC Name1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol
SMILESNc1cc(OC(F)(F)F)ccc1C(O)C(O)CCl
InChIInChI=1S/C10H11ClF3NO3/c11-4-8(16)9(17)6-2-1-5(3-7(6)15)18-10(12,13)14/h1-3,8-9,16-17H,4,15H2
InChIKeyJXJBJHHDOWLRSU-UHFFFAOYSA-N
XLogP1.80
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.65
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858863
3-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828895
3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171862621
1-[2-chloro-4-(trifluoromethoxy)phenyl]propane-1,2,3-triol
CID 170818716
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol
CID 171892933
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875016
4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171882137
3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828896
1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862521
4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile
CID 171901845
methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171896468
ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898262

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol?
The IUPAC name of 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol (CID 171862958) is 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol.
What is the SMILES notation for 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol?
The canonical SMILES for 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol is Nc1cc(OC(F)(F)F)ccc1C(O)C(O)CCl.
What is the InChIKey of 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol?
The InChIKey is JXJBJHHDOWLRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3NO3/c11-4-8(16)9(17)6-2-1-5(3-7(6)15)18-10(12,13)14/h1-3,8-9,16-17H,4,15H2.
What are the key properties of 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol?
1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol has a molecular weight of 285.65 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol is sourced from PubChem (CID 171862958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).