5-chloro-4-[6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-fluoroaniline

C15H12ClF3N2O — CID 172564262

IUPAC5-chloro-4-[6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-fluoroaniline
SMILESNc1cc(Cl)c(-c2ccc(OC[C@@H]3CC3(F)F)nc2)cc1F
InChIInChI=1S/C15H12ClF3N2O/c16-11-4-13(20)12(17)3-10(11)8-1-2-14(21-6-8)22-7-9-5-15(9,18)19/h1-4,6,9H,5,7,20H2/t9-/m0/s1
InChIKeyMNVURNJKGJISSH-VIFPVBQESA-N
MW328.72 g/mol
LogP4.16
Rot. Bonds4

About 5-chloro-4-[6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-fluoroaniline

5-chloro-4-[6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-fluoroaniline (PubChem CID 172564262) has the molecular formula C15H12ClF3N2O and a molecular weight of 328.72 g/mol. Its IUPAC name is 5-chloro-4-[6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-chloro-4-[6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-fluoroaniline
PubChem CID172564262
Molecular FormulaC15H12ClF3N2O
Molecular Weight328.72 g/mol
Exact Mass328.06
IUPAC Name5-chloro-4-[6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-fluoroaniline
SMILESNc1cc(Cl)c(-c2ccc(OC[C@@H]3CC3(F)F)nc2)cc1F
InChIInChI=1S/C15H12ClF3N2O/c16-11-4-13(20)12(17)3-10(11)8-1-2-14(21-6-8)22-7-9-5-15(9,18)19/h1-4,6,9H,5,7,20H2/t9-/m0/s1
InChIKeyMNVURNJKGJISSH-VIFPVBQESA-N
XLogP4.16
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.72
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-fluoroaniline?
The IUPAC name of 5-chloro-4-[6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-fluoroaniline (CID 172564262) is 5-chloro-4-[6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-fluoroaniline.
What is the SMILES notation for 5-chloro-4-[6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-fluoroaniline?
The canonical SMILES for 5-chloro-4-[6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-fluoroaniline is Nc1cc(Cl)c(-c2ccc(OC[C@@H]3CC3(F)F)nc2)cc1F.
What is the InChIKey of 5-chloro-4-[6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-fluoroaniline?
The InChIKey is MNVURNJKGJISSH-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12ClF3N2O/c16-11-4-13(20)12(17)3-10(11)8-1-2-14(21-6-8)22-7-9-5-15(9,18)19/h1-4,6,9H,5,7,20H2/t9-/m0/s1.
What are the key properties of 5-chloro-4-[6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-fluoroaniline?
5-chloro-4-[6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-fluoroaniline has a molecular weight of 328.72 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-fluoroaniline is sourced from PubChem (CID 172564262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).