N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine

C19H13F5N2S — CID 142547211

IUPACN-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine
SMILESFc1c(F)c(F)c(SN(Cc2ccnc3ccccc23)C2CC2)c(F)c1F
InChIInChI=1S/C19H13F5N2S/c20-14-15(21)17(23)19(18(24)16(14)22)27-26(11-5-6-11)9-10-7-8-25-13-4-2-1-3-12(10)13/h1-4,7-8,11H,5-6,9H2
InChIKeyMRONCMIUMNNOGK-UHFFFAOYSA-N
MW396.38 g/mol
LogP5.60
Rot. Bonds5

About N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine

N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine (PubChem CID 142547211) has the molecular formula C19H13F5N2S and a molecular weight of 396.38 g/mol. Its IUPAC name is N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine.

Molecular Properties

Compound NameN-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine
PubChem CID142547211
Molecular FormulaC19H13F5N2S
Molecular Weight396.38 g/mol
Exact Mass396.07
IUPAC NameN-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine
SMILESFc1c(F)c(F)c(SN(Cc2ccnc3ccccc23)C2CC2)c(F)c1F
InChIInChI=1S/C19H13F5N2S/c20-14-15(21)17(23)19(18(24)16(14)22)27-26(11-5-6-11)9-10-7-8-25-13-4-2-1-3-12(10)13/h1-4,7-8,11H,5-6,9H2
InChIKeyMRONCMIUMNNOGK-UHFFFAOYSA-N
XLogP5.60
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.38
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine with MolForge

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Related Compounds

2-[cyclobutyl(quinolin-4-ylmethyl)amino]ethanol
CID 102679767
N-(2-bromoethyl)-N-(quinolin-4-ylmethyl)cyclobutanamine
CID 102860813
N-methyl-N-(quinolin-4-ylmethyl)piperidin-3-amine
CID 63868534
N-(quinolin-4-ylmethyl)cyclohexanamine
CID 62337129
N-(quinolin-4-ylmethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine
CID 50979401
3-fluoro-3-(quinolin-4-ylmethyl)cyclohexan-1-amine
CID 112567479
4-[[methyl(quinolin-4-ylmethyl)amino]methyl]cyclohexan-1-ol
CID 28642233
1-cycloheptyl-3-quinolin-4-ylpropan-2-ol
CID 115812509
1-cyclobutyl-N-(quinolin-4-ylmethyl)methanamine
CID 63850221
1-cyclopropyl-2-quinolin-4-ylethanol
CID 63353390
4-(2-fluoro-2-pyrrolidin-2-ylethyl)quinoline
CID 106640524
N-methyl-1-(2-methylcyclopentyl)-2-quinolin-4-ylethanamine
CID 107189504

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine?
The IUPAC name of N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine (CID 142547211) is N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine.
What is the SMILES notation for N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine?
The canonical SMILES for N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine is Fc1c(F)c(F)c(SN(Cc2ccnc3ccccc23)C2CC2)c(F)c1F.
What is the InChIKey of N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine?
The InChIKey is MRONCMIUMNNOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N2S/c20-14-15(21)17(23)19(18(24)16(14)22)27-26(11-5-6-11)9-10-7-8-25-13-4-2-1-3-12(10)13/h1-4,7-8,11H,5-6,9H2.
What are the key properties of N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine?
N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine has a molecular weight of 396.38 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-(quinolin-4-ylmethyl)cyclopropanamine is sourced from PubChem (CID 142547211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).