N-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine

C15H12BrClFNS — CID 43774949

IUPACN-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1cccc2c1SCCC2Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H12BrClFNS/c16-9-4-5-14(11(17)8-9)19-13-6-7-20-15-10(13)2-1-3-12(15)18/h1-5,8,13,19H,6-7H2
InChIKeyZHKQLGSVHKWMNB-UHFFFAOYSA-N
MW372.69 g/mol
LogP5.89
Rot. Bonds2

About N-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine

N-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43774949) has the molecular formula C15H12BrClFNS and a molecular weight of 372.69 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43774949
Molecular FormulaC15H12BrClFNS
Molecular Weight372.69 g/mol
Exact Mass370.95
IUPAC NameN-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1cccc2c1SCCC2Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H12BrClFNS/c16-9-4-5-14(11(17)8-9)19-13-6-7-20-15-10(13)2-1-3-12(15)18/h1-5,8,13,19H,6-7H2
InChIKeyZHKQLGSVHKWMNB-UHFFFAOYSA-N
XLogP5.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.69
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,4-dichlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43758723
N-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43757422
N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43773573
N-(3,5-difluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43765030
5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one
CID 75414756
8-fluoro-N-thiophen-3-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 66352531
N-(2-ethoxyphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43758238
5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide
CID 25472037
3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine
CID 43784213
8-fluoro-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232589
N-(4-bromo-2-chlorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251718
5-bromo-N-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-amine
CID 55198817

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine (CID 43774949) is N-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine is Fc1cccc2c1SCCC2Nc1ccc(Br)cc1Cl.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is ZHKQLGSVHKWMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFNS/c16-9-4-5-14(11(17)8-9)19-13-6-7-20-15-10(13)2-1-3-12(15)18/h1-5,8,13,19H,6-7H2.
What are the key properties of N-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
N-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 372.69 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43774949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).