2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile

C13H16ClFN2 — CID 115254049

IUPAC2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCCc1cc(Cl)ccc1F
InChIInChI=1S/C13H16ClFN2/c1-2-10(8-16)9-17-6-5-11-7-12(14)3-4-13(11)15/h3-4,7,10,17H,2,5-6,9H2,1H3
InChIKeyLGRQLCVTHKPWRW-UHFFFAOYSA-N
MW254.74 g/mol
LogP3.16
Rot. Bonds6

About 2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile

2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile (PubChem CID 115254049) has the molecular formula C13H16ClFN2 and a molecular weight of 254.74 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile
PubChem CID115254049
Molecular FormulaC13H16ClFN2
Molecular Weight254.74 g/mol
Exact Mass254.10
IUPAC Name2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCCc1cc(Cl)ccc1F
InChIInChI=1S/C13H16ClFN2/c1-2-10(8-16)9-17-6-5-11-7-12(14)3-4-13(11)15/h3-4,7,10,17H,2,5-6,9H2,1H3
InChIKeyLGRQLCVTHKPWRW-UHFFFAOYSA-N
XLogP3.16
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-fluorophenyl)-N-ethylethanamine
CID 82491545
2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile
CID 115254045
2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile
CID 115254066
2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile
CID 115254023
2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile
CID 115254073
4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114866777
N-[2-(5-chloro-2-fluorophenyl)ethyl]propan-2-amine
CID 82471422
2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile
CID 115254079
1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 96662686
N-[2-(5-chloro-2-fluorophenyl)ethyl]propane-1-sulfonamide
CID 110790550
3-(5-chloro-2-fluorophenyl)propanenitrile
CID 82468446
2-[[(4-ethylphenyl)methylamino]methyl]butanenitrile
CID 115253744

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile?
The IUPAC name of 2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile (CID 115254049) is 2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile.
What is the SMILES notation for 2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile?
The canonical SMILES for 2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile is CCC(C#N)CNCCc1cc(Cl)ccc1F.
What is the InChIKey of 2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile?
The InChIKey is LGRQLCVTHKPWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2/c1-2-10(8-16)9-17-6-5-11-7-12(14)3-4-13(11)15/h3-4,7,10,17H,2,5-6,9H2,1H3.
What are the key properties of 2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile?
2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile has a molecular weight of 254.74 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile is sourced from PubChem (CID 115254049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).