3-[4-chloro-3-(2-fluoroethylidene)-1H-pyrrol-2-ylidene]propan-1-amine

C9H12ClFN2 — CID 123657771

IUPAC3-[4-chloro-3-(2-fluoroethylidene)-1H-pyrrol-2-ylidene]propan-1-amine
SMILESNCCC=c1[nH]cc(Cl)c1=CCF
InChIInChI=1S/C9H12ClFN2/c10-8-6-13-9(2-1-5-12)7(8)3-4-11/h2-3,6,13H,1,4-5,12H2
InChIKeyOBDPKWURIIDQRG-UHFFFAOYSA-N
MW202.66 g/mol
LogP0.55
Rot. Bonds3

About 3-[4-chloro-3-(2-fluoroethylidene)-1H-pyrrol-2-ylidene]propan-1-amine

3-[4-chloro-3-(2-fluoroethylidene)-1H-pyrrol-2-ylidene]propan-1-amine (PubChem CID 123657771) has the molecular formula C9H12ClFN2 and a molecular weight of 202.66 g/mol. Its IUPAC name is 3-[4-chloro-3-(2-fluoroethylidene)-1H-pyrrol-2-ylidene]propan-1-amine.

Molecular Properties

Compound Name3-[4-chloro-3-(2-fluoroethylidene)-1H-pyrrol-2-ylidene]propan-1-amine
PubChem CID123657771
Molecular FormulaC9H12ClFN2
Molecular Weight202.66 g/mol
Exact Mass202.07
IUPAC Name3-[4-chloro-3-(2-fluoroethylidene)-1H-pyrrol-2-ylidene]propan-1-amine
SMILESNCCC=c1[nH]cc(Cl)c1=CCF
InChIInChI=1S/C9H12ClFN2/c10-8-6-13-9(2-1-5-12)7(8)3-4-11/h2-3,6,13H,1,4-5,12H2
InChIKeyOBDPKWURIIDQRG-UHFFFAOYSA-N
XLogP0.55
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(2-fluoroethylidene)-1H-pyrrol-2-ylidene]propan-1-amine?
The IUPAC name of 3-[4-chloro-3-(2-fluoroethylidene)-1H-pyrrol-2-ylidene]propan-1-amine (CID 123657771) is 3-[4-chloro-3-(2-fluoroethylidene)-1H-pyrrol-2-ylidene]propan-1-amine.
What is the SMILES notation for 3-[4-chloro-3-(2-fluoroethylidene)-1H-pyrrol-2-ylidene]propan-1-amine?
The canonical SMILES for 3-[4-chloro-3-(2-fluoroethylidene)-1H-pyrrol-2-ylidene]propan-1-amine is NCCC=c1[nH]cc(Cl)c1=CCF.
What is the InChIKey of 3-[4-chloro-3-(2-fluoroethylidene)-1H-pyrrol-2-ylidene]propan-1-amine?
The InChIKey is OBDPKWURIIDQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2/c10-8-6-13-9(2-1-5-12)7(8)3-4-11/h2-3,6,13H,1,4-5,12H2.
What are the key properties of 3-[4-chloro-3-(2-fluoroethylidene)-1H-pyrrol-2-ylidene]propan-1-amine?
3-[4-chloro-3-(2-fluoroethylidene)-1H-pyrrol-2-ylidene]propan-1-amine has a molecular weight of 202.66 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(2-fluoroethylidene)-1H-pyrrol-2-ylidene]propan-1-amine is sourced from PubChem (CID 123657771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).