(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonitrile

C15H16ClFN2 — CID 138660263

IUPAC(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonitrile
SMILESCC1(N2C[C@@H](C#N)[C@H](c3ccc(Cl)cc3F)C2)CC1
InChIInChI=1S/C15H16ClFN2/c1-15(4-5-15)19-8-10(7-18)13(9-19)12-3-2-11(16)6-14(12)17/h2-3,6,10,13H,4-5,8-9H2,1H3/t10-,13-/m1/s1
InChIKeyDHUVMUBMHZTZTK-ZWNOBZJWSA-N
MW278.76 g/mol
LogP3.57
Rot. Bonds2

About (3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonitrile

(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonitrile (PubChem CID 138660263) has the molecular formula C15H16ClFN2 and a molecular weight of 278.76 g/mol. Its IUPAC name is (3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonitrile
PubChem CID138660263
Molecular FormulaC15H16ClFN2
Molecular Weight278.76 g/mol
Exact Mass278.10
IUPAC Name(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonitrile
SMILESCC1(N2C[C@@H](C#N)[C@H](c3ccc(Cl)cc3F)C2)CC1
InChIInChI=1S/C15H16ClFN2/c1-15(4-5-15)19-8-10(7-18)13(9-19)12-3-2-11(16)6-14(12)17/h2-3,6,10,13H,4-5,8-9H2,1H3/t10-,13-/m1/s1
InChIKeyDHUVMUBMHZTZTK-ZWNOBZJWSA-N
XLogP3.57
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonitrile (CID 138660263) is (3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonitrile is CC1(N2C[C@@H](C#N)[C@H](c3ccc(Cl)cc3F)C2)CC1.
What is the InChIKey of (3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonitrile?
The InChIKey is DHUVMUBMHZTZTK-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H16ClFN2/c1-15(4-5-15)19-8-10(7-18)13(9-19)12-3-2-11(16)6-14(12)17/h2-3,6,10,13H,4-5,8-9H2,1H3/t10-,13-/m1/s1.
What are the key properties of (3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonitrile?
(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonitrile has a molecular weight of 278.76 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 138660263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).