2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile

C19H19ClFN3 — CID 44530824

IUPAC2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
SMILESCN1CC[C@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C19H19ClFN3/c1-23-9-8-17(13-23)24(12-15-4-2-3-5-19(15)21)16-7-6-14(11-22)18(20)10-16/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyMGTCFMFWKHWLAA-KRWDZBQOSA-N
MW343.83 g/mol
LogP4.06
Rot. Bonds4

About 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 44530824) has the molecular formula C19H19ClFN3 and a molecular weight of 343.83 g/mol. Its IUPAC name is 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID44530824
Molecular FormulaC19H19ClFN3
Molecular Weight343.83 g/mol
Exact Mass343.13
IUPAC Name2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
SMILESCN1CC[C@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C19H19ClFN3/c1-23-9-8-17(13-23)24(12-15-4-2-3-5-19(15)21)16-7-6-14(11-22)18(20)10-16/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyMGTCFMFWKHWLAA-KRWDZBQOSA-N
XLogP4.06
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 54.06
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-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (CID 44530824) is 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is CN1CC[C@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is MGTCFMFWKHWLAA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19ClFN3/c1-23-9-8-17(13-23)24(12-15-4-2-3-5-19(15)21)16-7-6-14(11-22)18(20)10-16/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1.
What are the key properties of 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 343.83 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 44530824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).