(3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine

C13H17ClFN3 — CID 141317284

IUPAC(3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine
SMILESCCN(C[C@H]1C=C(N)NC1)c1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFN3/c1-2-18(8-9-5-13(16)17-7-9)12-4-3-10(14)6-11(12)15/h3-6,9,17H,2,7-8,16H2,1H3/t9-/m0/s1
InChIKeyAUOMYYRDJNSVFC-VIFPVBQESA-N
MW269.75 g/mol
LogP2.32
Rot. Bonds4

About (3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine

(3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine (PubChem CID 141317284) has the molecular formula C13H17ClFN3 and a molecular weight of 269.75 g/mol. Its IUPAC name is (3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine.

Molecular Properties

Compound Name(3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine
PubChem CID141317284
Molecular FormulaC13H17ClFN3
Molecular Weight269.75 g/mol
Exact Mass269.11
IUPAC Name(3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine
SMILESCCN(C[C@H]1C=C(N)NC1)c1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFN3/c1-2-18(8-9-5-13(16)17-7-9)12-4-3-10(14)6-11(12)15/h3-6,9,17H,2,7-8,16H2,1H3/t9-/m0/s1
InChIKeyAUOMYYRDJNSVFC-VIFPVBQESA-N
XLogP2.32
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine?
The IUPAC name of (3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine (CID 141317284) is (3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine.
What is the SMILES notation for (3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine?
The canonical SMILES for (3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine is CCN(C[C@H]1C=C(N)NC1)c1ccc(Cl)cc1F.
What is the InChIKey of (3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine?
The InChIKey is AUOMYYRDJNSVFC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17ClFN3/c1-2-18(8-9-5-13(16)17-7-9)12-4-3-10(14)6-11(12)15/h3-6,9,17H,2,7-8,16H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine?
(3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine has a molecular weight of 269.75 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine is sourced from PubChem (CID 141317284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).