N-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine

C16H14F3NS — CID 43230816

IUPACN-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1ccc2c(c1)C(NCc1c(F)cccc1F)CCS2
InChIInChI=1S/C16H14F3NS/c17-10-4-5-16-11(8-10)15(6-7-21-16)20-9-12-13(18)2-1-3-14(12)19/h1-5,8,15,20H,6-7,9H2
InChIKeyJRUOQLZQIXIDIC-UHFFFAOYSA-N
MW309.36 g/mol
LogP4.43
Rot. Bonds3

About N-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine

N-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43230816) has the molecular formula C16H14F3NS and a molecular weight of 309.36 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43230816
Molecular FormulaC16H14F3NS
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC NameN-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1ccc2c(c1)C(NCc1c(F)cccc1F)CCS2
InChIInChI=1S/C16H14F3NS/c17-10-4-5-16-11(8-10)15(6-7-21-16)20-9-12-13(18)2-1-3-14(12)19/h1-5,8,15,20H,6-7,9H2
InChIKeyJRUOQLZQIXIDIC-UHFFFAOYSA-N
XLogP4.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-fluoro-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43230785
N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 103779098
N-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 81148308
6-fluoro-N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43230799
6-fluoro-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 61171009
N-(3,3-dimethylbutyl)-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 62949456
(4S)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 124559424
6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232488
5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 119126589
(4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 95380317
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
4-fluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-benzothiophene-2-carboxamide
CID 55433378

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine (CID 43230816) is N-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine is Fc1ccc2c(c1)C(NCc1c(F)cccc1F)CCS2.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is JRUOQLZQIXIDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NS/c17-10-4-5-16-11(8-10)15(6-7-21-16)20-9-12-13(18)2-1-3-14(12)19/h1-5,8,15,20H,6-7,9H2.
What are the key properties of N-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
N-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 309.36 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43230816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).