N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine

C14H17Cl2F2NOS — CID 79952624

IUPACN-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1Nc1cc(Cl)c(OC(F)F)c(Cl)c1
InChIInChI=1S/C14H17Cl2F2NOS/c1-14(2)3-4-21-7-11(14)19-8-5-9(15)12(10(16)6-8)20-13(17)18/h5-6,11,13,19H,3-4,7H2,1-2H3
InChIKeyKIJCKTNKPCIEDC-UHFFFAOYSA-N
MW356.27 g/mol
LogP5.54
Rot. Bonds4

About N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine

N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine (PubChem CID 79952624) has the molecular formula C14H17Cl2F2NOS and a molecular weight of 356.27 g/mol. Its IUPAC name is N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine
PubChem CID79952624
Molecular FormulaC14H17Cl2F2NOS
Molecular Weight356.27 g/mol
Exact Mass355.04
IUPAC NameN-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1Nc1cc(Cl)c(OC(F)F)c(Cl)c1
InChIInChI=1S/C14H17Cl2F2NOS/c1-14(2)3-4-21-7-11(14)19-8-5-9(15)12(10(16)6-8)20-13(17)18/h5-6,11,13,19H,3-4,7H2,1-2H3
InChIKeyKIJCKTNKPCIEDC-UHFFFAOYSA-N
XLogP5.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.27
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine (CID 79952624) is N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine is CC1(C)CCSCC1Nc1cc(Cl)c(OC(F)F)c(Cl)c1.
What is the InChIKey of N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine?
The InChIKey is KIJCKTNKPCIEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2F2NOS/c1-14(2)3-4-21-7-11(14)19-8-5-9(15)12(10(16)6-8)20-13(17)18/h5-6,11,13,19H,3-4,7H2,1-2H3.
What are the key properties of N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine?
N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine has a molecular weight of 356.27 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79952624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).