2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile

C12H14ClFN2 — CID 114843576

IUPAC2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
SMILESCCC(C)NC(C#N)c1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFN2/c1-3-8(2)16-12(7-15)10-6-9(13)4-5-11(10)14/h4-6,8,12,16H,3H2,1-2H3
InChIKeyBEEWSFGNIJJGIT-UHFFFAOYSA-N
MW240.71 g/mol
LogP3.43
Rot. Bonds4

About 2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile

2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile (PubChem CID 114843576) has the molecular formula C12H14ClFN2 and a molecular weight of 240.71 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
PubChem CID114843576
Molecular FormulaC12H14ClFN2
Molecular Weight240.71 g/mol
Exact Mass240.08
IUPAC Name2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
SMILESCCC(C)NC(C#N)c1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFN2/c1-3-8(2)16-12(7-15)10-6-9(13)4-5-11(10)14/h4-6,8,12,16H,3H2,1-2H3
InChIKeyBEEWSFGNIJJGIT-UHFFFAOYSA-N
XLogP3.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.71
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 63648620
2-(5-chloro-2-fluorophenyl)-2-(2-hydroxyethylamino)acetonitrile
CID 114843588
2-(butan-2-ylamino)-2-(2,6-dichlorophenyl)acetonitrile
CID 61023871
(2R)-2-amino-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 130634473
2-(5-chloro-2-fluorophenyl)-2-(2-methylanilino)acetonitrile
CID 114843485
2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid
CID 114843756
3-(5-chloro-2-fluorophenyl)-3-(dimethylamino)propanenitrile
CID 116909950
2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile
CID 102840398
2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile
CID 79127090
2-(butan-2-ylamino)-2-(3-methylphenyl)acetonitrile
CID 61023744
2-(3-azidopropylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 114843593
4-chloro-1-fluoro-2-(1-nitrosopropyl)benzene
CID 129170550

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile?
The IUPAC name of 2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile (CID 114843576) is 2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile?
The canonical SMILES for 2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile is CCC(C)NC(C#N)c1cc(Cl)ccc1F.
What is the InChIKey of 2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile?
The InChIKey is BEEWSFGNIJJGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2/c1-3-8(2)16-12(7-15)10-6-9(13)4-5-11(10)14/h4-6,8,12,16H,3H2,1-2H3.
What are the key properties of 2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile?
2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile has a molecular weight of 240.71 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile is sourced from PubChem (CID 114843576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).