N-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine

C17H19ClFNS — CID 66140977

IUPACN-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(CSc1ccccc1Cl)c1ccccc1F
InChIInChI=1S/C17H19ClFNS/c1-2-11-20-16(13-7-3-5-9-15(13)19)12-21-17-10-6-4-8-14(17)18/h3-10,16,20H,2,11-12H2,1H3
InChIKeyKACFFBTXSPQXDW-UHFFFAOYSA-N
MW323.86 g/mol
LogP5.31
Rot. Bonds7

About N-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine

N-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine (PubChem CID 66140977) has the molecular formula C17H19ClFNS and a molecular weight of 323.86 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine
PubChem CID66140977
Molecular FormulaC17H19ClFNS
Molecular Weight323.86 g/mol
Exact Mass323.09
IUPAC NameN-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(CSc1ccccc1Cl)c1ccccc1F
InChIInChI=1S/C17H19ClFNS/c1-2-11-20-16(13-7-3-5-9-15(13)19)12-21-17-10-6-4-8-14(17)18/h3-10,16,20H,2,11-12H2,1H3
InChIKeyKACFFBTXSPQXDW-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.86
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-fluorophenyl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine
CID 66051528
N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine
CID 114656036
1-(2-chlorophenyl)sulfanyl-4-methyl-N-propylpentan-2-amine
CID 66141176
N-[1-(2-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine
CID 66086433
2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine
CID 66140362
N-[2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(2-methylphenyl)ethyl]propan-1-amine
CID 64630676
1-(3-chloro-2-fluorophenyl)-N-propylpentan-1-amine
CID 64714891
N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine
CID 43286274
N-[(2-chloro-4-methylphenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 106857172
3-[2-(2-chlorophenyl)sulfanyl-1-(ethylamino)ethyl]pyridin-2-amine
CID 66140580
N-[(2-chlorophenyl)-(2-methylsulfanylphenyl)methyl]propan-1-amine
CID 115801336
N-[(3-chloro-2-fluorophenyl)-(4-methylphenyl)methyl]propan-1-amine
CID 64715077

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine (CID 66140977) is N-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine is CCCNC(CSc1ccccc1Cl)c1ccccc1F.
What is the InChIKey of N-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine?
The InChIKey is KACFFBTXSPQXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNS/c1-2-11-20-16(13-7-3-5-9-15(13)19)12-21-17-10-6-4-8-14(17)18/h3-10,16,20H,2,11-12H2,1H3.
What are the key properties of N-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine?
N-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine has a molecular weight of 323.86 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 66140977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).