2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile

C18H23ClF3N3 — CID 59454652

IUPAC2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCC(C)CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(CCC(F)(F)F)C1
InChIInChI=1S/C18H23ClF3N3/c1-13(2)11-25(15-4-3-14(10-23)17(19)9-15)16-5-7-24(12-16)8-6-18(20,21)22/h3-4,9,13,16H,5-8,11-12H2,1-2H3/t16-/m0/s1
InChIKeyFJAJVUCNFLYLCI-INIZCTEOSA-N
MW373.85 g/mol
LogP4.70
Rot. Bonds6

About 2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 59454652) has the molecular formula C18H23ClF3N3 and a molecular weight of 373.85 g/mol. Its IUPAC name is 2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID59454652
Molecular FormulaC18H23ClF3N3
Molecular Weight373.85 g/mol
Exact Mass373.15
IUPAC Name2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCC(C)CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(CCC(F)(F)F)C1
InChIInChI=1S/C18H23ClF3N3/c1-13(2)11-25(15-4-3-14(10-23)17(19)9-15)16-5-7-24(12-16)8-6-18(20,21)22/h3-4,9,13,16H,5-8,11-12H2,1-2H3/t16-/m0/s1
InChIKeyFJAJVUCNFLYLCI-INIZCTEOSA-N
XLogP4.70
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.85
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile (CID 59454652) is 2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile is CC(C)CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(CCC(F)(F)F)C1.
What is the InChIKey of 2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is FJAJVUCNFLYLCI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23ClF3N3/c1-13(2)11-25(15-4-3-14(10-23)17(19)9-15)16-5-7-24(12-16)8-6-18(20,21)22/h3-4,9,13,16H,5-8,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 373.85 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 59454652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).