2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol

C13H13ClF3NO — CID 54231541

IUPAC2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol
SMILESNc1ccc(Cl)cc1C(O)(C=CC1CC1)C(F)(F)F
InChIInChI=1S/C13H13ClF3NO/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-8,19H,1-2,18H2
InChIKeyQJPXOOZAWLPVFD-UHFFFAOYSA-N
MW291.70 g/mol
LogP3.64
Rot. Bonds3

About 2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol

2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol (PubChem CID 54231541) has the molecular formula C13H13ClF3NO and a molecular weight of 291.70 g/mol. Its IUPAC name is 2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol.

Molecular Properties

Compound Name2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol
PubChem CID54231541
Molecular FormulaC13H13ClF3NO
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC Name2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol
SMILESNc1ccc(Cl)cc1C(O)(C=CC1CC1)C(F)(F)F
InChIInChI=1S/C13H13ClF3NO/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-8,19H,1-2,18H2
InChIKeyQJPXOOZAWLPVFD-UHFFFAOYSA-N
XLogP3.64
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-Amino-3'-chloro-biphenyl-3-yl)-dimethyl-methanol
CID 15908132
2-Amino-5-chlorobenzhydrol
CID 2769707
1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoro-1,1-ethanediol, hydrochloride
CID 49758832
Efavirenz aminoalcohol
CID 11033574
2-Amino-5-chlorobenzyl alcohol
CID 586754
(R)-5-Chloro-alpha-(cyclopropylethynyl)-2-amino-alpha-(trifluoromethyl) benzenemethanol
CID 10891562
1-(2-Amino-5-chlorophenyl)-1-phenylethanol
CID 102944
2-(2-Amino-5-chlorophenyl)propan-2-ol
CID 117104067
2-[2-(Tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
CID 15449198
(S)-1,1,1-Trifluoro-2-(2-nitro-5-chlorophenyl)-4-cyclopropyl-3-butyne-2-ol
CID 56837885
(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid
CID 70676952
2-(2-Amino-4-chloro-5-fluorophenyl)propan-2-ol
CID 139377721

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol?
The IUPAC name of 2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol (CID 54231541) is 2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol.
What is the SMILES notation for 2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol?
The canonical SMILES for 2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol is Nc1ccc(Cl)cc1C(O)(C=CC1CC1)C(F)(F)F.
What is the InChIKey of 2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol?
The InChIKey is QJPXOOZAWLPVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-8,19H,1-2,18H2.
What are the key properties of 2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol?
2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol has a molecular weight of 291.70 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol is sourced from PubChem (CID 54231541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).