(E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one

C19H13F2NO — CID 126187125

IUPAC(E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(F)cc1F)c1cccc2ccccc12
InChIInChI=1S/C19H13F2NO/c20-14-8-9-18(17(21)12-14)22-11-10-19(23)16-7-3-5-13-4-1-2-6-15(13)16/h1-12,22H/b11-10+
InChIKeySSPHWNWBZINMSJ-ZHACJKMWSA-N
MW309.32 g/mol
LogP4.93
Rot. Bonds4

About (E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one

(E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one (PubChem CID 126187125) has the molecular formula C19H13F2NO and a molecular weight of 309.32 g/mol. Its IUPAC name is (E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one
PubChem CID126187125
Molecular FormulaC19H13F2NO
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(F)cc1F)c1cccc2ccccc12
InChIInChI=1S/C19H13F2NO/c20-14-8-9-18(17(21)12-14)22-11-10-19(23)16-7-3-5-13-4-1-2-6-15(13)16/h1-12,22H/b11-10+
InChIKeySSPHWNWBZINMSJ-ZHACJKMWSA-N
XLogP4.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126184239
(Z)-3-(2-chloroanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 58582647
(Z)-3-(2,4-difluoroanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 18527574
3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid
CID 126186117
(E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126185289
(E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126186705
(E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2179083
1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one
CID 818382
3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 5253519
(E)-1-(2,4-difluorophenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 7945612
(Z)-3-(tert-butylamino)-1-naphthalen-1-ylprop-2-en-1-one
CID 58582610
(E)-3-[3-[(1R)-1-hydroxyethyl]anilino]-1-naphthalen-1-ylprop-2-en-1-one
CID 126187703

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one (CID 126187125) is (E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one is O=C(/C=C/Nc1ccc(F)cc1F)c1cccc2ccccc12.
What is the InChIKey of (E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one?
The InChIKey is SSPHWNWBZINMSJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H13F2NO/c20-14-8-9-18(17(21)12-14)22-11-10-19(23)16-7-3-5-13-4-1-2-6-15(13)16/h1-12,22H/b11-10+.
What are the key properties of (E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one?
(E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one has a molecular weight of 309.32 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one is sourced from PubChem (CID 126187125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).