(4-chloro-2,3-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone

C16H12ClF2NO — CID 1081716

IUPAC(4-chloro-2,3-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c(F)c1F)N1CCCc2ccccc21
InChIInChI=1S/C16H12ClF2NO/c17-12-8-7-11(14(18)15(12)19)16(21)20-9-3-5-10-4-1-2-6-13(10)20/h1-2,4,6-8H,3,5,9H2
InChIKeyPXOLDKKHOORBMM-UHFFFAOYSA-N
MW307.73 g/mol
LogP4.21
Rot. Bonds1

About (4-chloro-2,3-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone

(4-chloro-2,3-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 1081716) has the molecular formula C16H12ClF2NO and a molecular weight of 307.73 g/mol. Its IUPAC name is (4-chloro-2,3-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2,3-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID1081716
Molecular FormulaC16H12ClF2NO
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name(4-chloro-2,3-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c(F)c1F)N1CCCc2ccccc21
InChIInChI=1S/C16H12ClF2NO/c17-12-8-7-11(14(18)15(12)19)16(21)20-9-3-5-10-4-1-2-6-13(10)20/h1-2,4,6-8H,3,5,9H2
InChIKeyPXOLDKKHOORBMM-UHFFFAOYSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,3-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (4-chloro-2,3-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 1081716) is (4-chloro-2,3-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (4-chloro-2,3-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (4-chloro-2,3-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone is O=C(c1ccc(Cl)c(F)c1F)N1CCCc2ccccc21.
What is the InChIKey of (4-chloro-2,3-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is PXOLDKKHOORBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NO/c17-12-8-7-11(14(18)15(12)19)16(21)20-9-3-5-10-4-1-2-6-13(10)20/h1-2,4,6-8H,3,5,9H2.
What are the key properties of (4-chloro-2,3-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
(4-chloro-2,3-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 307.73 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,3-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 1081716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).