(3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one

C14H9ClFNO2 — CID 706007

IUPAC(3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](Nc2ccc(F)c(Cl)c2)c2ccccc21
InChIInChI=1S/C14H9ClFNO2/c15-11-7-8(5-6-12(11)16)17-13-9-3-1-2-4-10(9)14(18)19-13/h1-7,13,17H/t13-/m0/s1
InChIKeyNBAXWLCBUCRAOB-ZDUSSCGKSA-N
MW277.68 g/mol
LogP3.76
Rot. Bonds2

About (3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one

(3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one (PubChem CID 706007) has the molecular formula C14H9ClFNO2 and a molecular weight of 277.68 g/mol. Its IUPAC name is (3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one
PubChem CID706007
Molecular FormulaC14H9ClFNO2
Molecular Weight277.68 g/mol
Exact Mass277.03
IUPAC Name(3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](Nc2ccc(F)c(Cl)c2)c2ccccc21
InChIInChI=1S/C14H9ClFNO2/c15-11-7-8(5-6-12(11)16)17-13-9-3-1-2-4-10(9)14(18)19-13/h1-7,13,17H/t13-/m0/s1
InChIKeyNBAXWLCBUCRAOB-ZDUSSCGKSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.68
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one
CID 6929260
3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one
CID 3152810
(3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one
CID 706028
3-(2-fluoro-5-nitroanilino)-3H-2-benzofuran-1-one
CID 45029840
3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
CID 20854808
3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3H-2-benzofuran-1-one
CID 19245212
(3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one
CID 705980
N-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43119146
3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one
CID 3302356
2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione
CID 692659
N-(3-chloro-4-fluorophenyl)-1,1-dioxothian-4-amine
CID 43511704
3-chloro-N-cyclopentyl-4-fluoroaniline
CID 28938400

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one (CID 706007) is (3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one is O=C1O[C@H](Nc2ccc(F)c(Cl)c2)c2ccccc21.
What is the InChIKey of (3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one?
The InChIKey is NBAXWLCBUCRAOB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H9ClFNO2/c15-11-7-8(5-6-12(11)16)17-13-9-3-1-2-4-10(9)14(18)19-13/h1-7,13,17H/t13-/m0/s1.
What are the key properties of (3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one?
(3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one has a molecular weight of 277.68 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 706007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).