2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile

C14H19FN2 — CID 107880125

IUPAC2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
SMILESCCC(NCc1ccc(F)c(C#N)c1)C(C)C
InChIInChI=1S/C14H19FN2/c1-4-14(10(2)3)17-9-11-5-6-13(15)12(7-11)8-16/h5-7,10,14,17H,4,9H2,1-3H3
InChIKeyFDLGCUXRWLPIQU-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.22
Rot. Bonds5

About 2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile

2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile (PubChem CID 107880125) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
PubChem CID107880125
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
SMILESCCC(NCc1ccc(F)c(C#N)c1)C(C)C
InChIInChI=1S/C14H19FN2/c1-4-14(10(2)3)17-9-11-5-6-13(15)12(7-11)8-16/h5-7,10,14,17H,4,9H2,1-3H3
InChIKeyFDLGCUXRWLPIQU-UHFFFAOYSA-N
XLogP3.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 106787238
2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
CID 107880447
2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107880338
5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 106835037
5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile
CID 103913061
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 81436611
5-[(dicyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 103758329
5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile
CID 103859975
2-fluoro-5-[[1-(oxolan-2-yl)propylamino]methyl]benzonitrile
CID 75521397
2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide
CID 107880417
2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile
CID 107880104

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile (CID 107880125) is 2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile is CCC(NCc1ccc(F)c(C#N)c1)C(C)C.
What is the InChIKey of 2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile?
The InChIKey is FDLGCUXRWLPIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-4-14(10(2)3)17-9-11-5-6-13(15)12(7-11)8-16/h5-7,10,14,17H,4,9H2,1-3H3.
What are the key properties of 2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile?
2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile has a molecular weight of 234.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile is sourced from PubChem (CID 107880125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).