2-chloro-4-[4-(difluoromethoxy)phenyl]sulfanyl-6-methylaniline

C14H12ClF2NOS — CID 144685148

IUPAC2-chloro-4-[4-(difluoromethoxy)phenyl]sulfanyl-6-methylaniline
SMILESCc1cc(Sc2ccc(OC(F)F)cc2)cc(Cl)c1N
InChIInChI=1S/C14H12ClF2NOS/c1-8-6-11(7-12(15)13(8)18)20-10-4-2-9(3-5-10)19-14(16)17/h2-7,14H,18H2,1H3
InChIKeyGEBAHXQLKBQRLZ-UHFFFAOYSA-N
MW315.77 g/mol
LogP4.98
Rot. Bonds4

About 2-chloro-4-[4-(difluoromethoxy)phenyl]sulfanyl-6-methylaniline

2-chloro-4-[4-(difluoromethoxy)phenyl]sulfanyl-6-methylaniline (PubChem CID 144685148) has the molecular formula C14H12ClF2NOS and a molecular weight of 315.77 g/mol. Its IUPAC name is 2-chloro-4-[4-(difluoromethoxy)phenyl]sulfanyl-6-methylaniline.

Molecular Properties

Compound Name2-chloro-4-[4-(difluoromethoxy)phenyl]sulfanyl-6-methylaniline
PubChem CID144685148
Molecular FormulaC14H12ClF2NOS
Molecular Weight315.77 g/mol
Exact Mass315.03
IUPAC Name2-chloro-4-[4-(difluoromethoxy)phenyl]sulfanyl-6-methylaniline
SMILESCc1cc(Sc2ccc(OC(F)F)cc2)cc(Cl)c1N
InChIInChI=1S/C14H12ClF2NOS/c1-8-6-11(7-12(15)13(8)18)20-10-4-2-9(3-5-10)19-14(16)17/h2-7,14H,18H2,1H3
InChIKeyGEBAHXQLKBQRLZ-UHFFFAOYSA-N
XLogP4.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.77
LogP ≤ 54.98
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 2-chloro-4-[4-(difluoromethoxy)phenyl]sulfanyl-6-methylaniline?
The IUPAC name of 2-chloro-4-[4-(difluoromethoxy)phenyl]sulfanyl-6-methylaniline (CID 144685148) is 2-chloro-4-[4-(difluoromethoxy)phenyl]sulfanyl-6-methylaniline.
What is the SMILES notation for 2-chloro-4-[4-(difluoromethoxy)phenyl]sulfanyl-6-methylaniline?
The canonical SMILES for 2-chloro-4-[4-(difluoromethoxy)phenyl]sulfanyl-6-methylaniline is Cc1cc(Sc2ccc(OC(F)F)cc2)cc(Cl)c1N.
What is the InChIKey of 2-chloro-4-[4-(difluoromethoxy)phenyl]sulfanyl-6-methylaniline?
The InChIKey is GEBAHXQLKBQRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2NOS/c1-8-6-11(7-12(15)13(8)18)20-10-4-2-9(3-5-10)19-14(16)17/h2-7,14H,18H2,1H3.
What are the key properties of 2-chloro-4-[4-(difluoromethoxy)phenyl]sulfanyl-6-methylaniline?
2-chloro-4-[4-(difluoromethoxy)phenyl]sulfanyl-6-methylaniline has a molecular weight of 315.77 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(difluoromethoxy)phenyl]sulfanyl-6-methylaniline is sourced from PubChem (CID 144685148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).