(3-amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone

C19H14ClF2NO2 — CID 58759564

IUPAC(3-amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone
SMILESNc1c(C(=O)c2cccc(F)c2F)oc2cc3c(c(Cl)c12)CCCC3
InChIInChI=1S/C19H14ClF2NO2/c20-15-10-5-2-1-4-9(10)8-13-14(15)17(23)19(25-13)18(24)11-6-3-7-12(21)16(11)22/h3,6-8H,1-2,4-5,23H2
InChIKeyFLGFLOODKHQQNY-UHFFFAOYSA-N
MW361.78 g/mol
LogP5.06
Rot. Bonds2

About (3-amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone

(3-amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone (PubChem CID 58759564) has the molecular formula C19H14ClF2NO2 and a molecular weight of 361.78 g/mol. Its IUPAC name is (3-amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone.

Molecular Properties

Compound Name(3-amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone
PubChem CID58759564
Molecular FormulaC19H14ClF2NO2
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name(3-amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone
SMILESNc1c(C(=O)c2cccc(F)c2F)oc2cc3c(c(Cl)c12)CCCC3
InChIInChI=1S/C19H14ClF2NO2/c20-15-10-5-2-1-4-9(10)8-13-14(15)17(23)19(25-13)18(24)11-6-3-7-12(21)16(11)22/h3,6-8H,1-2,4-5,23H2
InChIKeyFLGFLOODKHQQNY-UHFFFAOYSA-N
XLogP5.06
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.78
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone?
The IUPAC name of (3-amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone (CID 58759564) is (3-amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone.
What is the SMILES notation for (3-amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone?
The canonical SMILES for (3-amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone is Nc1c(C(=O)c2cccc(F)c2F)oc2cc3c(c(Cl)c12)CCCC3.
What is the InChIKey of (3-amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone?
The InChIKey is FLGFLOODKHQQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2NO2/c20-15-10-5-2-1-4-9(10)8-13-14(15)17(23)19(25-13)18(24)11-6-3-7-12(21)16(11)22/h3,6-8H,1-2,4-5,23H2.
What are the key properties of (3-amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone?
(3-amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone has a molecular weight of 361.78 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone is sourced from PubChem (CID 58759564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).