N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine

C16H14BrF2NS — CID 103779098

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1ccc(Br)c(CNC2CCSc3ccc(F)cc32)c1
InChIInChI=1S/C16H14BrF2NS/c17-14-3-1-11(18)7-10(14)9-20-15-5-6-21-16-4-2-12(19)8-13(15)16/h1-4,7-8,15,20H,5-6,9H2
InChIKeyKXLZORRZZMUUKS-UHFFFAOYSA-N
MW370.26 g/mol
LogP5.05
Rot. Bonds3

About N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine

N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 103779098) has the molecular formula C16H14BrF2NS and a molecular weight of 370.26 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID103779098
Molecular FormulaC16H14BrF2NS
Molecular Weight370.26 g/mol
Exact Mass369.00
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1ccc(Br)c(CNC2CCSc3ccc(F)cc32)c1
InChIInChI=1S/C16H14BrF2NS/c17-14-3-1-11(18)7-10(14)9-20-15-5-6-21-16-4-2-12(19)8-13(15)16/h1-4,7-8,15,20H,5-6,9H2
InChIKeyKXLZORRZZMUUKS-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.26
LogP ≤ 55.05
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-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43230816
N-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 81148308
5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 119126589
6-fluoro-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 61171009
(4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 95380317
N-(3,3-dimethylbutyl)-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 62949456
N-[(2-bromo-5-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466407
(4S)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 124559424
5-[(2-bromo-5-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 81107701
N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 61015894
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine (CID 103779098) is N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine is Fc1ccc(Br)c(CNC2CCSc3ccc(F)cc32)c1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is KXLZORRZZMUUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NS/c17-14-3-1-11(18)7-10(14)9-20-15-5-6-21-16-4-2-12(19)8-13(15)16/h1-4,7-8,15,20H,5-6,9H2.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 370.26 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 103779098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).