(4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine

C15H14BrClFNS — CID 106848615

IUPAC(4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine
SMILESCCSc1ccc(C(N)c2ccc(Br)c(Cl)c2F)cc1
InChIInChI=1S/C15H14BrClFNS/c1-2-20-10-5-3-9(4-6-10)15(19)11-7-8-12(16)13(17)14(11)18/h3-8,15H,2,19H2,1H3
InChIKeyOEDGRDBROCVGGQ-UHFFFAOYSA-N
MW374.71 g/mol
LogP5.40
Rot. Bonds4

About (4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine

(4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine (PubChem CID 106848615) has the molecular formula C15H14BrClFNS and a molecular weight of 374.71 g/mol. Its IUPAC name is (4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name(4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine
PubChem CID106848615
Molecular FormulaC15H14BrClFNS
Molecular Weight374.71 g/mol
Exact Mass372.97
IUPAC Name(4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine
SMILESCCSc1ccc(C(N)c2ccc(Br)c(Cl)c2F)cc1
InChIInChI=1S/C15H14BrClFNS/c1-2-20-10-5-3-9(4-6-10)15(19)11-7-8-12(16)13(17)14(11)18/h3-8,15H,2,19H2,1H3
InChIKeyOEDGRDBROCVGGQ-UHFFFAOYSA-N
XLogP5.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.71
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-3-chloro-2-fluorophenyl)-thiophen-3-ylmethanamine
CID 106762249
(4-bromo-3-chloro-2-fluorophenyl)-(3-bromo-5-fluorophenyl)methanamine
CID 106762682
(4-bromo-3-chloro-2-fluorophenyl)-(3-chloro-4-iodophenyl)methanamine
CID 106764353
(4-bromo-3-chloro-2-fluorophenyl)-(2-fluoro-3-methylphenyl)methanamine
CID 106764463
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-amine
CID 106762503
[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-bromophenyl)sulfanylethyl]hydrazine
CID 106765297
(4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine
CID 106764566
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(3-chlorophenyl)sulfanylethanamine
CID 106762672
(4-bromo-3-chloro-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methanamine
CID 114022238
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-bromophenyl)methyl]ethanamine
CID 106762270
1-(4-bromo-3-chloro-2-fluorophenyl)-2-N,2-N-diethyl-2-methylpropane-1,2-diamine
CID 106762692
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol
CID 106762014

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine?
The IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine (CID 106848615) is (4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine.
What is the SMILES notation for (4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine?
The canonical SMILES for (4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine is CCSc1ccc(C(N)c2ccc(Br)c(Cl)c2F)cc1.
What is the InChIKey of (4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine?
The InChIKey is OEDGRDBROCVGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFNS/c1-2-20-10-5-3-9(4-6-10)15(19)11-7-8-12(16)13(17)14(11)18/h3-8,15H,2,19H2,1H3.
What are the key properties of (4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine?
(4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine has a molecular weight of 374.71 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine is sourced from PubChem (CID 106848615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).