2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile

C14H18ClFN2 — CID 116913770

IUPAC2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile
SMILESCCC(C#N)C(c1cc(F)c(C)cc1Cl)N(C)C
InChIInChI=1S/C14H18ClFN2/c1-5-10(8-17)14(18(3)4)11-7-13(16)9(2)6-12(11)15/h6-7,10,14H,5H2,1-4H3
InChIKeyIBGSETVFQGKDOM-UHFFFAOYSA-N
MW268.76 g/mol
LogP3.94
Rot. Bonds4

About 2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile

2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile (PubChem CID 116913770) has the molecular formula C14H18ClFN2 and a molecular weight of 268.76 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile
PubChem CID116913770
Molecular FormulaC14H18ClFN2
Molecular Weight268.76 g/mol
Exact Mass268.11
IUPAC Name2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile
SMILESCCC(C#N)C(c1cc(F)c(C)cc1Cl)N(C)C
InChIInChI=1S/C14H18ClFN2/c1-5-10(8-17)14(18(3)4)11-7-13(16)9(2)6-12(11)15/h6-7,10,14H,5H2,1-4H3
InChIKeyIBGSETVFQGKDOM-UHFFFAOYSA-N
XLogP3.94
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile
CID 116913677
(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol
CID 116909507
2-(2-chloro-5-fluoro-4-methylphenyl)-2-(dimethylamino)acetaldehyde
CID 116908742
2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115130338
2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile
CID 115254319
2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile
CID 116923760
2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile
CID 116913696
1-(2-chloro-4-fluoro-5-methylphenyl)propan-1-ol
CID 81045937
1-(2-chloro-5-fluoro-4-methylphenyl)-2-methylsulfanylethanamine
CID 116830356
1-(2-chloro-5-fluoro-4-methylphenyl)-2-methylsulfanylethanol
CID 116830259
1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958109
2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 114843576

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile?
The IUPAC name of 2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile (CID 116913770) is 2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile.
What is the SMILES notation for 2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile?
The canonical SMILES for 2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile is CCC(C#N)C(c1cc(F)c(C)cc1Cl)N(C)C.
What is the InChIKey of 2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile?
The InChIKey is IBGSETVFQGKDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2/c1-5-10(8-17)14(18(3)4)11-7-13(16)9(2)6-12(11)15/h6-7,10,14H,5H2,1-4H3.
What are the key properties of 2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile?
2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile has a molecular weight of 268.76 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile is sourced from PubChem (CID 116913770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).