2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile

C13H16ClFN2 — CID 115254319

IUPAC2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile
SMILESCc1cc(Cl)c(NCC(C#N)C(C)C)cc1F
InChIInChI=1S/C13H16ClFN2/c1-8(2)10(6-16)7-17-13-5-12(15)9(3)4-11(13)14/h4-5,8,10,17H,7H2,1-3H3
InChIKeyKFCBYMZRXMXITI-UHFFFAOYSA-N
MW254.74 g/mol
LogP4.00
Rot. Bonds4

About 2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile

2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile (PubChem CID 115254319) has the molecular formula C13H16ClFN2 and a molecular weight of 254.74 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile
PubChem CID115254319
Molecular FormulaC13H16ClFN2
Molecular Weight254.74 g/mol
Exact Mass254.10
IUPAC Name2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile
SMILESCc1cc(Cl)c(NCC(C#N)C(C)C)cc1F
InChIInChI=1S/C13H16ClFN2/c1-8(2)10(6-16)7-17-13-5-12(15)9(3)4-11(13)14/h4-5,8,10,17H,7H2,1-3H3
InChIKeyKFCBYMZRXMXITI-UHFFFAOYSA-N
XLogP4.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile
CID 115254260
N'-(2-chloro-5-fluoro-4-methylphenyl)methanediamine
CID 115225495
2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile
CID 115254278
3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247835
2-(2,5-dichloro-4-methylanilino)propanenitrile
CID 104726846
3-methyl-2-[(2,3,5,6-tetramethylanilino)methyl]butanenitrile
CID 115254234
3-(2-chloro-5-fluoro-4-methylanilino)propan-1-ol
CID 115216703
3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile
CID 115254302
1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol
CID 112734648
2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile
CID 116913770
2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115130338
2-N-(2-chloro-5-fluoro-4-methylphenyl)-2-methylpropane-1,2-diamine
CID 115131719

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile (CID 115254319) is 2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile is Cc1cc(Cl)c(NCC(C#N)C(C)C)cc1F.
What is the InChIKey of 2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile?
The InChIKey is KFCBYMZRXMXITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2/c1-8(2)10(6-16)7-17-13-5-12(15)9(3)4-11(13)14/h4-5,8,10,17H,7H2,1-3H3.
What are the key properties of 2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile?
2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile has a molecular weight of 254.74 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).