(3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine

C13H12BrF2NS — CID 106944602

IUPAC(3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine
SMILESCCc1ccsc1C(N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H12BrF2NS/c1-2-7-5-6-18-13(7)12(17)10-9(15)4-3-8(14)11(10)16/h3-6,12H,2,17H2,1H3
InChIKeyGMHFKJQHRVTSSY-UHFFFAOYSA-N
MW332.21 g/mol
LogP4.40
Rot. Bonds3

About (3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine

(3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine (PubChem CID 106944602) has the molecular formula C13H12BrF2NS and a molecular weight of 332.21 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine
PubChem CID106944602
Molecular FormulaC13H12BrF2NS
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC Name(3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine
SMILESCCc1ccsc1C(N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H12BrF2NS/c1-2-7-5-6-18-13(7)12(17)10-9(15)4-3-8(14)11(10)16/h3-6,12H,2,17H2,1H3
InChIKeyGMHFKJQHRVTSSY-UHFFFAOYSA-N
XLogP4.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-3-chloro-2-fluorophenyl)-(3-ethylthiophen-2-yl)methanamine
CID 106764566
2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylthiophen-2-yl)ethanol
CID 106274378
(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methanamine
CID 103301726
(3-ethylthiophen-2-yl)-(2-fluorophenyl)methanamine
CID 115827861
2-(3-bromo-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethanamine
CID 115818464
1-(2,6-difluoro-3-methylphenyl)-1-(3-ethylthiophen-2-yl)-N-methylmethanamine
CID 105027085
N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 106944924
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706
2-(2-bromo-5-methoxyphenyl)-1-(3-ethylthiophen-2-yl)ethanamine
CID 115862188
(3-ethylthiophen-2-yl)-(4-methylphenyl)methanamine
CID 79985619
2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene
CID 79975273
1-(3-bromo-2,6-difluorophenyl)-2-ethoxypropan-1-amine
CID 106942519

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine?
The IUPAC name of (3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine (CID 106944602) is (3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine is CCc1ccsc1C(N)c1c(F)ccc(Br)c1F.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine?
The InChIKey is GMHFKJQHRVTSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NS/c1-2-7-5-6-18-13(7)12(17)10-9(15)4-3-8(14)11(10)16/h3-6,12H,2,17H2,1H3.
What are the key properties of (3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine?
(3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine has a molecular weight of 332.21 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine is sourced from PubChem (CID 106944602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).