(4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine

C13H12BrClFNS — CID 106764566

IUPAC(4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine
SMILESCCc1ccsc1C(N)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C13H12BrClFNS/c1-2-7-5-6-18-13(7)12(17)8-3-4-9(14)10(15)11(8)16/h3-6,12H,2,17H2,1H3
InChIKeyFJFDEZGHBYVVAF-UHFFFAOYSA-N
MW348.67 g/mol
LogP4.91
Rot. Bonds3

About (4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine

(4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine (PubChem CID 106764566) has the molecular formula C13H12BrClFNS and a molecular weight of 348.67 g/mol. Its IUPAC name is (4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine
PubChem CID106764566
Molecular FormulaC13H12BrClFNS
Molecular Weight348.67 g/mol
Exact Mass346.95
IUPAC Name(4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine
SMILESCCc1ccsc1C(N)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C13H12BrClFNS/c1-2-7-5-6-18-13(7)12(17)8-3-4-9(14)10(15)11(8)16/h3-6,12H,2,17H2,1H3
InChIKeyFJFDEZGHBYVVAF-UHFFFAOYSA-N
XLogP4.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 54.91
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

(3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine
CID 106944602
(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methanamine
CID 103301726
(3-ethylthiophen-2-yl)-(2-fluorophenyl)methanamine
CID 115827861
(4-bromo-3-chloro-2-fluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanamine
CID 106764406
(4-bromo-3-chloro-2-fluorophenyl)-thiophen-3-ylmethanamine
CID 106762249
(4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine
CID 106848615
(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
(2-chloro-4,5-dimethoxyphenyl)-(3-ethylthiophen-2-yl)methanamine
CID 79984891
(4-bromo-3-chloro-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methanamine
CID 114022238
[(4-bromo-3-chloro-2-fluorophenyl)-(2-ethylphenyl)methyl]hydrazine
CID 106765526
(2,5-dimethylfuran-3-yl)-(3-ethylthiophen-2-yl)methanamine
CID 79985063

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine?
The IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine (CID 106764566) is (4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine.
What is the SMILES notation for (4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine?
The canonical SMILES for (4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine is CCc1ccsc1C(N)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of (4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine?
The InChIKey is FJFDEZGHBYVVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNS/c1-2-7-5-6-18-13(7)12(17)8-3-4-9(14)10(15)11(8)16/h3-6,12H,2,17H2,1H3.
What are the key properties of (4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine?
(4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine has a molecular weight of 348.67 g/mol, XLogP of 4.91, 3 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)-(3-ethylthiophen-2-yl)methanamine is sourced from PubChem (CID 106764566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).