N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide

C18H16Cl2F2N2O — CID 142248505

IUPACN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)C(F)F)c2)C1
InChIInChI=1S/C18H16Cl2F2N2O/c1-24-8-14(13-6-11(19)7-16(20)15(13)9-24)10-3-2-4-12(5-10)23-18(25)17(21)22/h2-7,14,17H,8-9H2,1H3,(H,23,25)
InChIKeyYCRCZSASRFSVCQ-UHFFFAOYSA-N
MW385.24 g/mol
LogP4.77
Rot. Bonds3

About N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide

N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide (PubChem CID 142248505) has the molecular formula C18H16Cl2F2N2O and a molecular weight of 385.24 g/mol. Its IUPAC name is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide
PubChem CID142248505
Molecular FormulaC18H16Cl2F2N2O
Molecular Weight385.24 g/mol
Exact Mass384.06
IUPAC NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)C(F)F)c2)C1
InChIInChI=1S/C18H16Cl2F2N2O/c1-24-8-14(13-6-11(19)7-16(20)15(13)9-24)10-3-2-4-12(5-10)23-18(25)17(21)22/h2-7,14,17H,8-9H2,1H3,(H,23,25)
InChIKeyYCRCZSASRFSVCQ-UHFFFAOYSA-N
XLogP4.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide?
The IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide (CID 142248505) is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide?
The canonical SMILES for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)C(F)F)c2)C1.
What is the InChIKey of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide?
The InChIKey is YCRCZSASRFSVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F2N2O/c1-24-8-14(13-6-11(19)7-16(20)15(13)9-24)10-3-2-4-12(5-10)23-18(25)17(21)22/h2-7,14,17H,8-9H2,1H3,(H,23,25).
What are the key properties of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide?
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide has a molecular weight of 385.24 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide is sourced from PubChem (CID 142248505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).