(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile

C12H14F2N2 — CID 94828068

IUPAC(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
SMILESC[C@@H](CC#N)N(C)Cc1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2/c1-9(5-6-15)16(2)8-10-3-4-11(13)7-12(10)14/h3-4,7,9H,5,8H2,1-2H3/t9-/m0/s1
InChIKeyLTCUGWAVOCYJGF-VIFPVBQESA-N
MW224.25 g/mol
LogP2.70
Rot. Bonds4

About (3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile

(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile (PubChem CID 94828068) has the molecular formula C12H14F2N2 and a molecular weight of 224.25 g/mol. Its IUPAC name is (3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
PubChem CID94828068
Molecular FormulaC12H14F2N2
Molecular Weight224.25 g/mol
Exact Mass224.11
IUPAC Name(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
SMILESC[C@@H](CC#N)N(C)Cc1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2/c1-9(5-6-15)16(2)8-10-3-4-11(13)7-12(10)14/h3-4,7,9H,5,8H2,1-2H3/t9-/m0/s1
InChIKeyLTCUGWAVOCYJGF-VIFPVBQESA-N
XLogP2.70
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile?
The IUPAC name of (3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile (CID 94828068) is (3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile.
What is the SMILES notation for (3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile?
The canonical SMILES for (3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile is C[C@@H](CC#N)N(C)Cc1ccc(F)cc1F.
What is the InChIKey of (3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile?
The InChIKey is LTCUGWAVOCYJGF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14F2N2/c1-9(5-6-15)16(2)8-10-3-4-11(13)7-12(10)14/h3-4,7,9H,5,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile?
(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile has a molecular weight of 224.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 94828068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).