(2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate

C19H17ClF3NO4 — CID 87180154

IUPAC(2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate
SMILESO=C(CCNCc1ccc(OCc2ccc(Cl)cc2)cc1)OC(=O)C(F)(F)F
InChIInChI=1S/C19H17ClF3NO4/c20-15-5-1-14(2-6-15)12-27-16-7-3-13(4-8-16)11-24-10-9-17(25)28-18(26)19(21,22)23/h1-8,24H,9-12H2
InChIKeySKECBGOIRDQVII-UHFFFAOYSA-N
MW415.80 g/mol
LogP4.03
Rot. Bonds8

About (2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate

(2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate (PubChem CID 87180154) has the molecular formula C19H17ClF3NO4 and a molecular weight of 415.80 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate
PubChem CID87180154
Molecular FormulaC19H17ClF3NO4
Molecular Weight415.80 g/mol
Exact Mass415.08
IUPAC Name(2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate
SMILESO=C(CCNCc1ccc(OCc2ccc(Cl)cc2)cc1)OC(=O)C(F)(F)F
InChIInChI=1S/C19H17ClF3NO4/c20-15-5-1-14(2-6-15)12-27-16-7-3-13(4-8-16)11-24-10-9-17(25)28-18(26)19(21,22)23/h1-8,24H,9-12H2
InChIKeySKECBGOIRDQVII-UHFFFAOYSA-N
XLogP4.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate
CID 87179983
(2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate
CID 87180036
2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol
CID 4721972
acetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol
CID 45100113
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290745
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 17211516
1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(4-fluorophenyl)methyl]methanamine;hydrochloride
CID 17292549
(2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate
CID 87180294
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720085
(2R)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 40761793
(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
CID 87180182
1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-[(4-fluorophenyl)methyl]urea
CID 108988928

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate (CID 87180154) is (2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate is O=C(CCNCc1ccc(OCc2ccc(Cl)cc2)cc1)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate?
The InChIKey is SKECBGOIRDQVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO4/c20-15-5-1-14(2-6-15)12-27-16-7-3-13(4-8-16)11-24-10-9-17(25)28-18(26)19(21,22)23/h1-8,24H,9-12H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate?
(2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate has a molecular weight of 415.80 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate is sourced from PubChem (CID 87180154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).