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

C16H14ClF2NS — CID 81148308

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1ccc2c(c1)C(NCc1ccc(F)c(Cl)c1)CCS2
InChIInChI=1S/C16H14ClF2NS/c17-13-7-10(1-3-14(13)19)9-20-15-5-6-21-16-4-2-11(18)8-12(15)16/h1-4,7-8,15,20H,5-6,9H2
InChIKeyJSWVFQUADRFJHA-UHFFFAOYSA-N
MW325.81 g/mol
LogP4.94
Rot. Bonds3

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

N-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 81148308) has the molecular formula C16H14ClF2NS and a molecular weight of 325.81 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID81148308
Molecular FormulaC16H14ClF2NS
Molecular Weight325.81 g/mol
Exact Mass325.05
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1ccc2c(c1)C(NCc1ccc(F)c(Cl)c1)CCS2
InChIInChI=1S/C16H14ClF2NS/c17-13-7-10(1-3-14(13)19)9-20-15-5-6-21-16-4-2-11(18)8-12(15)16/h1-4,7-8,15,20H,5-6,9H2
InChIKeyJSWVFQUADRFJHA-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.81
LogP ≤ 54.94
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
6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232488
N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 103779098
3-(4-chlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
CID 51886155
6-fluoro-N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43230799
N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 62537600
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
4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
CID 43723360
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
N-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2,3-dihydro-1H-inden-1-amine
CID 81333353

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine (CID 81148308) is N-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine is Fc1ccc2c(c1)C(NCc1ccc(F)c(Cl)c1)CCS2.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is JSWVFQUADRFJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2NS/c17-13-7-10(1-3-14(13)19)9-20-15-5-6-21-16-4-2-11(18)8-12(15)16/h1-4,7-8,15,20H,5-6,9H2.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 325.81 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 81148308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).