3-chloro-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine

C15H10ClF4N3S — CID 2741211

IUPAC3-chloro-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine
SMILESFc1ccc2c(c1)C(=NNc1ncc(C(F)(F)F)cc1Cl)CCS2
InChIInChI=1S/C15H10ClF4N3S/c16-11-5-8(15(18,19)20)7-21-14(11)23-22-12-3-4-24-13-2-1-9(17)6-10(12)13/h1-2,5-7H,3-4H2,(H,21,23)
InChIKeyKABPAUWOHPWOJB-UHFFFAOYSA-N
MW375.78 g/mol
LogP5.20
Rot. Bonds2

About 3-chloro-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine

3-chloro-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 2741211) has the molecular formula C15H10ClF4N3S and a molecular weight of 375.78 g/mol. Its IUPAC name is 3-chloro-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID2741211
Molecular FormulaC15H10ClF4N3S
Molecular Weight375.78 g/mol
Exact Mass375.02
IUPAC Name3-chloro-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine
SMILESFc1ccc2c(c1)C(=NNc1ncc(C(F)(F)F)cc1Cl)CCS2
InChIInChI=1S/C15H10ClF4N3S/c16-11-5-8(15(18,19)20)7-21-14(11)23-22-12-3-4-24-13-2-1-9(17)6-10(12)13/h1-2,5-7H,3-4H2,(H,21,23)
InChIKeyKABPAUWOHPWOJB-UHFFFAOYSA-N
XLogP5.20
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.78
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-chloro-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine (CID 2741211) is 3-chloro-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-chloro-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-chloro-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine is Fc1ccc2c(c1)C(=NNc1ncc(C(F)(F)F)cc1Cl)CCS2.
What is the InChIKey of 3-chloro-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is KABPAUWOHPWOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF4N3S/c16-11-5-8(15(18,19)20)7-21-14(11)23-22-12-3-4-24-13-2-1-9(17)6-10(12)13/h1-2,5-7H,3-4H2,(H,21,23).
What are the key properties of 3-chloro-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine?
3-chloro-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 375.78 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 2741211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).