4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one

C19H17ClF3NO2 — CID 175042650

IUPAC4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
SMILESCN(C)C(=CC(=O)C(F)(F)F)c1ccc(Cl)c(OCc2ccccc2)c1
InChIInChI=1S/C19H17ClF3NO2/c1-24(2)16(11-18(25)19(21,22)23)14-8-9-15(20)17(10-14)26-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyMTDUUSVWPCZEHN-UHFFFAOYSA-N
MW383.80 g/mol
LogP4.95
Rot. Bonds6

About 4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one

4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one (PubChem CID 175042650) has the molecular formula C19H17ClF3NO2 and a molecular weight of 383.80 g/mol. Its IUPAC name is 4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
PubChem CID175042650
Molecular FormulaC19H17ClF3NO2
Molecular Weight383.80 g/mol
Exact Mass383.09
IUPAC Name4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
SMILESCN(C)C(=CC(=O)C(F)(F)F)c1ccc(Cl)c(OCc2ccccc2)c1
InChIInChI=1S/C19H17ClF3NO2/c1-24(2)16(11-18(25)19(21,22)23)14-8-9-15(20)17(10-14)26-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyMTDUUSVWPCZEHN-UHFFFAOYSA-N
XLogP4.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
1-chloro-4-fluoro-2-phenylmethoxybenzene
CID 91656120
2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanone
CID 83951245
4-chloro-3-(2-phenylmethoxyphenyl)benzoic acid
CID 53228674
(4-chloro-3-phenylmethoxyphenyl)methanol
CID 66724752
2-(2,5-dichloro-4-phenylmethoxyphenyl)acetic acid
CID 5002950
(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 46784552
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
[4-[(2-chlorophenoxy)methyl]phenyl]-phenylmethanone
CID 1265675
(Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 166747703
(Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 7147483
N,N-dimethyl-2-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 135241731

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one (CID 175042650) is 4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one is CN(C)C(=CC(=O)C(F)(F)F)c1ccc(Cl)c(OCc2ccccc2)c1.
What is the InChIKey of 4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is MTDUUSVWPCZEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO2/c1-24(2)16(11-18(25)19(21,22)23)14-8-9-15(20)17(10-14)26-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3.
What are the key properties of 4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 383.80 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 175042650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).