5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine

C19H12ClF3N2O2 — CID 71105450

IUPAC5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine
SMILESFc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1
InChIInChI=1S/C19H12ClF3N2O2/c20-15-8-17-16(26-19(22,23)27-17)7-14(15)12-4-5-18(25-10-12)24-9-11-2-1-3-13(21)6-11/h1-8,10H,9H2,(H,24,25)
InChIKeyVQLUDVVLMTYQHA-UHFFFAOYSA-N
MW392.76 g/mol
LogP5.47
Rot. Bonds4

About 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine (PubChem CID 71105450) has the molecular formula C19H12ClF3N2O2 and a molecular weight of 392.76 g/mol. Its IUPAC name is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine
PubChem CID71105450
Molecular FormulaC19H12ClF3N2O2
Molecular Weight392.76 g/mol
Exact Mass392.05
IUPAC Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine
SMILESFc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1
InChIInChI=1S/C19H12ClF3N2O2/c20-15-8-17-16(26-19(22,23)27-17)7-14(15)12-4-5-18(25-10-12)24-9-11-2-1-3-13(21)6-11/h1-8,10H,9H2,(H,24,25)
InChIKeyVQLUDVVLMTYQHA-UHFFFAOYSA-N
XLogP5.47
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.76
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine (CID 71105450) is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine is Fc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1.
What is the InChIKey of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine?
The InChIKey is VQLUDVVLMTYQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O2/c20-15-8-17-16(26-19(22,23)27-17)7-14(15)12-4-5-18(25-10-12)24-9-11-2-1-3-13(21)6-11/h1-8,10H,9H2,(H,24,25).
What are the key properties of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine?
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine has a molecular weight of 392.76 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 71105450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).