2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol

C12H14ClF3N2O — CID 59947999

IUPAC2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol
SMILESC=CCNCC(O)(c1cc(Cl)ccc1N)C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O/c1-2-5-18-7-11(19,12(14,15)16)9-6-8(13)3-4-10(9)17/h2-4,6,18-19H,1,5,7,17H2
InChIKeyPXIIODDSNISOEA-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.45
Rot. Bonds5

About 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol

2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol (PubChem CID 59947999) has the molecular formula C12H14ClF3N2O and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol.

Molecular Properties

Compound Name2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol
PubChem CID59947999
Molecular FormulaC12H14ClF3N2O
Molecular Weight294.70 g/mol
Exact Mass294.07
IUPAC Name2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol
SMILESC=CCNCC(O)(c1cc(Cl)ccc1N)C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O/c1-2-5-18-7-11(19,12(14,15)16)9-6-8(13)3-4-10(9)17/h2-4,6,18-19H,1,5,7,17H2
InChIKeyPXIIODDSNISOEA-UHFFFAOYSA-N
XLogP2.45
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol?
The IUPAC name of 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol (CID 59947999) is 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol.
What is the SMILES notation for 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol?
The canonical SMILES for 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol is C=CCNCC(O)(c1cc(Cl)ccc1N)C(F)(F)F.
What is the InChIKey of 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol?
The InChIKey is PXIIODDSNISOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O/c1-2-5-18-7-11(19,12(14,15)16)9-6-8(13)3-4-10(9)17/h2-4,6,18-19H,1,5,7,17H2.
What are the key properties of 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol?
2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol has a molecular weight of 294.70 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol is sourced from PubChem (CID 59947999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).