2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile

C10H12BrClN2S — CID 102840398

IUPAC2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile
SMILESCCC(C)NC(C#N)c1cc(Br)c(Cl)s1
InChIInChI=1S/C10H12BrClN2S/c1-3-6(2)14-8(5-13)9-4-7(11)10(12)15-9/h4,6,8,14H,3H2,1-2H3
InChIKeyMVJWHFMLTRMLPB-UHFFFAOYSA-N
MW307.64 g/mol
LogP4.12
Rot. Bonds4

About 2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile

2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile (PubChem CID 102840398) has the molecular formula C10H12BrClN2S and a molecular weight of 307.64 g/mol. Its IUPAC name is 2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile
PubChem CID102840398
Molecular FormulaC10H12BrClN2S
Molecular Weight307.64 g/mol
Exact Mass305.96
IUPAC Name2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile
SMILESCCC(C)NC(C#N)c1cc(Br)c(Cl)s1
InChIInChI=1S/C10H12BrClN2S/c1-3-6(2)14-8(5-13)9-4-7(11)10(12)15-9/h4,6,8,14H,3H2,1-2H3
InChIKeyMVJWHFMLTRMLPB-UHFFFAOYSA-N
XLogP4.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.64
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-5-chlorothiophen-2-yl)-2-(methylamino)acetonitrile
CID 102840089
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile
CID 102840124
2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile
CID 102843698
2-(butan-2-ylamino)-2-(2,6-dichlorophenyl)acetonitrile
CID 61023871
2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 114843576
1-(4-bromo-5-chlorothiophen-2-yl)-N-methylethanamine
CID 102828282
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(butan-2-ylamino)acetonitrile
CID 54908138
3-bromo-2-chloro-5-(1-chlorobutyl)thiophene
CID 102836404
1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine
CID 102828697
N-[(4-bromo-5-chlorothiophen-2-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 114021205
N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 102828588
2-(butan-2-ylamino)-2-(3-methylphenyl)acetonitrile
CID 61023744

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile?
The IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile (CID 102840398) is 2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile.
What is the SMILES notation for 2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile?
The canonical SMILES for 2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile is CCC(C)NC(C#N)c1cc(Br)c(Cl)s1.
What is the InChIKey of 2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile?
The InChIKey is MVJWHFMLTRMLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClN2S/c1-3-6(2)14-8(5-13)9-4-7(11)10(12)15-9/h4,6,8,14H,3H2,1-2H3.
What are the key properties of 2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile?
2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile has a molecular weight of 307.64 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile is sourced from PubChem (CID 102840398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).