2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile

C15H21FN2O — CID 70967242

IUPAC2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile
SMILESCCCN(CC[C@H](C)O)c1ccc(C#N)c(F)c1C
InChIInChI=1S/C15H21FN2O/c1-4-8-18(9-7-11(2)19)14-6-5-13(10-17)15(16)12(14)3/h5-6,11,19H,4,7-9H2,1-3H3/t11-/m0/s1
InChIKeySYNWLHMDQDKPNM-NSHDSACASA-N
MW264.34 g/mol
LogP2.99
Rot. Bonds6

About 2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile

2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile (PubChem CID 70967242) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile
PubChem CID70967242
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile
SMILESCCCN(CC[C@H](C)O)c1ccc(C#N)c(F)c1C
InChIInChI=1S/C15H21FN2O/c1-4-8-18(9-7-11(2)19)14-6-5-13(10-17)15(16)12(14)3/h5-6,11,19H,4,7-9H2,1-3H3/t11-/m0/s1
InChIKeySYNWLHMDQDKPNM-NSHDSACASA-N
XLogP2.99
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile?
The IUPAC name of 2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile (CID 70967242) is 2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile.
What is the SMILES notation for 2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile?
The canonical SMILES for 2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile is CCCN(CC[C@H](C)O)c1ccc(C#N)c(F)c1C.
What is the InChIKey of 2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile?
The InChIKey is SYNWLHMDQDKPNM-NSHDSACASA-N. The full InChI is InChI=1S/C15H21FN2O/c1-4-8-18(9-7-11(2)19)14-6-5-13(10-17)15(16)12(14)3/h5-6,11,19H,4,7-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile?
2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile has a molecular weight of 264.34 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(3S)-3-hydroxybutyl]-propylamino]-3-methylbenzonitrile is sourced from PubChem (CID 70967242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).