2-(2-amino-5-chlorophenyl)-1,1,1-trifluorohex-5-en-2-ol

C12H13ClF3NO — CID 15817164

IUPAC2-(2-amino-5-chlorophenyl)-1,1,1-trifluorohex-5-en-2-ol
SMILESC=CCCC(O)(c1cc(Cl)ccc1N)C(F)(F)F
InChIInChI=1S/C12H13ClF3NO/c1-2-3-6-11(18,12(14,15)16)9-7-8(13)4-5-10(9)17/h2,4-5,7,18H,1,3,6,17H2
InChIKeyWWIRSVDDUFBDSN-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.64
Rot. Bonds4

About 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorohex-5-en-2-ol

2-(2-amino-5-chlorophenyl)-1,1,1-trifluorohex-5-en-2-ol (PubChem CID 15817164) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorohex-5-en-2-ol.

Molecular Properties

Compound Name2-(2-amino-5-chlorophenyl)-1,1,1-trifluorohex-5-en-2-ol
PubChem CID15817164
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC Name2-(2-amino-5-chlorophenyl)-1,1,1-trifluorohex-5-en-2-ol
SMILESC=CCCC(O)(c1cc(Cl)ccc1N)C(F)(F)F
InChIInChI=1S/C12H13ClF3NO/c1-2-3-6-11(18,12(14,15)16)9-7-8(13)4-5-10(9)17/h2,4-5,7,18H,1,3,6,17H2
InChIKeyWWIRSVDDUFBDSN-UHFFFAOYSA-N
XLogP3.64
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
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

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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)-1,1,1-trifluorohex-5-en-2-ol?
The IUPAC name of 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorohex-5-en-2-ol (CID 15817164) is 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorohex-5-en-2-ol.
What is the SMILES notation for 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorohex-5-en-2-ol?
The canonical SMILES for 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorohex-5-en-2-ol is C=CCCC(O)(c1cc(Cl)ccc1N)C(F)(F)F.
What is the InChIKey of 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorohex-5-en-2-ol?
The InChIKey is WWIRSVDDUFBDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO/c1-2-3-6-11(18,12(14,15)16)9-7-8(13)4-5-10(9)17/h2,4-5,7,18H,1,3,6,17H2.
What are the key properties of 2-(2-amino-5-chlorophenyl)-1,1,1-trifluorohex-5-en-2-ol?
2-(2-amino-5-chlorophenyl)-1,1,1-trifluorohex-5-en-2-ol has a molecular weight of 279.69 g/mol, XLogP of 3.64, 4 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)-1,1,1-trifluorohex-5-en-2-ol is sourced from PubChem (CID 15817164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).