N-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine

C21H13ClF3N3S — CID 91226318

IUPACN-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine
SMILESFc1ccc(SCc2nnc(Nc3ccc(F)c(Cl)c3)c3ccccc23)cc1F
InChIInChI=1S/C21H13ClF3N3S/c22-16-9-12(5-7-17(16)23)26-21-15-4-2-1-3-14(15)20(27-28-21)11-29-13-6-8-18(24)19(25)10-13/h1-10H,11H2,(H,26,28)
InChIKeyCZXICDAABQPGRQ-UHFFFAOYSA-N
MW431.87 g/mol
LogP6.74
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine

N-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine (PubChem CID 91226318) has the molecular formula C21H13ClF3N3S and a molecular weight of 431.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine
PubChem CID91226318
Molecular FormulaC21H13ClF3N3S
Molecular Weight431.87 g/mol
Exact Mass431.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine
SMILESFc1ccc(SCc2nnc(Nc3ccc(F)c(Cl)c3)c3ccccc23)cc1F
InChIInChI=1S/C21H13ClF3N3S/c22-16-9-12(5-7-17(16)23)26-21-15-4-2-1-3-14(15)20(27-28-21)11-29-13-6-8-18(24)19(25)10-13/h1-10H,11H2,(H,26,28)
InChIKeyCZXICDAABQPGRQ-UHFFFAOYSA-N
XLogP6.74
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.87
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane
CID 91595451
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methane
CID 159919598
4-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]pyridine
CID 79245162
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine
CID 21003823
3-N-(3-chloro-4-fluorophenyl)quinoxaline-2,3-diamine
CID 102983660
4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide
CID 91180825
2-chloro-4-ethylsulfanyl-1-fluorobenzene
CID 55220710
4-chloro-N-(3-methylsulfanylphenyl)phthalazin-1-amine
CID 62139671
N-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)sulfanylbenzo[g]quinoxalin-2-amine
CID 70163223
4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene
CID 91657414

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine (CID 91226318) is N-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine is Fc1ccc(SCc2nnc(Nc3ccc(F)c(Cl)c3)c3ccccc23)cc1F.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine?
The InChIKey is CZXICDAABQPGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3S/c22-16-9-12(5-7-17(16)23)26-21-15-4-2-1-3-14(15)20(27-28-21)11-29-13-6-8-18(24)19(25)10-13/h1-10H,11H2,(H,26,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine?
N-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine has a molecular weight of 431.87 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine is sourced from PubChem (CID 91226318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).