(E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol

C17H15ClF3NO — CID 23131626

IUPAC(E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol
SMILESCc1cc(C(O)(/C=C/c2ccc(Cl)cc2)C(F)(F)F)ccc1N
InChIInChI=1S/C17H15ClF3NO/c1-11-10-13(4-7-15(11)22)16(23,17(19,20)21)9-8-12-2-5-14(18)6-3-12/h2-10,23H,22H2,1H3/b9-8+
InChIKeyZIHSYHARFAVBMA-CMDGGOBGSA-N
MW341.76 g/mol
LogP4.69
Rot. Bonds3

About (E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol

(E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol (PubChem CID 23131626) has the molecular formula C17H15ClF3NO and a molecular weight of 341.76 g/mol. Its IUPAC name is (E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol.

Molecular Properties

Compound Name(E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol
PubChem CID23131626
Molecular FormulaC17H15ClF3NO
Molecular Weight341.76 g/mol
Exact Mass341.08
IUPAC Name(E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol
SMILESCc1cc(C(O)(/C=C/c2ccc(Cl)cc2)C(F)(F)F)ccc1N
InChIInChI=1S/C17H15ClF3NO/c1-11-10-13(4-7-15(11)22)16(23,17(19,20)21)9-8-12-2-5-14(18)6-3-12/h2-10,23H,22H2,1H3/b9-8+
InChIKeyZIHSYHARFAVBMA-CMDGGOBGSA-N
XLogP4.69
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-Amino-3'-chloro-biphenyl-3-yl)-dimethyl-methanol
CID 15908132
1-(2-Amino-5-chlorophenyl)-1-phenylethanol
CID 102944
2-(2-Amino-4-chloro-5-fluorophenyl)propan-2-ol
CID 139377721
2-(2-Amino-5-chlorophenyl)-4-phenyl-1,1,1-trifluoro-3-butyn-2-ol
CID 11120934
Benzenemethanol, 4-amino-alpha-(4-amino-3,5-dimethylphenyl)-alpha-(2,6-dichlorophenyl)-3,5-dimethyl-
CID 116608
2-(4-Amino-3'-chloro-4'-fluoro-[1,1'-biphenyl]-3-yl)propan-2-ol
CID 135799862
2-(2-Amino-5-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
CID 54601555
Benzenemethanol, 4-amino-alpha-(4-amino-3-methylphenyl)-alpha-(2-chlorophenyl)-3-methyl-
CID 116582
2-(4-Amino-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 14510512
Benzenemethanol, 4-amino-3-chloro-alpha,alpha-bis(trifluoromethyl)-
CID 14510516
2,6-Dimethyl-4-(tetrafluoro-1,3-dichloro-2-hydroxy-2-propyl)aniline
CID 15572232
(+/-) 2-(2-Amino-5-chlorophenyl)-1,1,1-trifluoro-5-hexen-2-ol
CID 15817164

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol?
The IUPAC name of (E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol (CID 23131626) is (E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol.
What is the SMILES notation for (E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol?
The canonical SMILES for (E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol is Cc1cc(C(O)(/C=C/c2ccc(Cl)cc2)C(F)(F)F)ccc1N.
What is the InChIKey of (E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol?
The InChIKey is ZIHSYHARFAVBMA-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15ClF3NO/c1-11-10-13(4-7-15(11)22)16(23,17(19,20)21)9-8-12-2-5-14(18)6-3-12/h2-10,23H,22H2,1H3/b9-8+.
What are the key properties of (E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol?
(E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol has a molecular weight of 341.76 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol is sourced from PubChem (CID 23131626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).