(3S)-3-[(4-fluoro-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine

C12H16FN3 — CID 141317321

IUPAC(3S)-3-[(4-fluoro-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine
SMILESCN(C[C@H]1C=C(N)NC1)c1ccc(F)cc1
InChIInChI=1S/C12H16FN3/c1-16(8-9-6-12(14)15-7-9)11-4-2-10(13)3-5-11/h2-6,9,15H,7-8,14H2,1H3/t9-/m0/s1
InChIKeyGOQWWPUWDSNBCQ-VIFPVBQESA-N
MW221.28 g/mol
LogP1.28
Rot. Bonds3

About (3S)-3-[(4-fluoro-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine

(3S)-3-[(4-fluoro-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine (PubChem CID 141317321) has the molecular formula C12H16FN3 and a molecular weight of 221.28 g/mol. Its IUPAC name is (3S)-3-[(4-fluoro-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine.

Molecular Properties

Compound Name(3S)-3-[(4-fluoro-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine
PubChem CID141317321
Molecular FormulaC12H16FN3
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name(3S)-3-[(4-fluoro-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine
SMILESCN(C[C@H]1C=C(N)NC1)c1ccc(F)cc1
InChIInChI=1S/C12H16FN3/c1-16(8-9-6-12(14)15-7-9)11-4-2-10(13)3-5-11/h2-6,9,15H,7-8,14H2,1H3/t9-/m0/s1
InChIKeyGOQWWPUWDSNBCQ-VIFPVBQESA-N
XLogP1.28
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluoro-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine?
The IUPAC name of (3S)-3-[(4-fluoro-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine (CID 141317321) is (3S)-3-[(4-fluoro-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine.
What is the SMILES notation for (3S)-3-[(4-fluoro-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine?
The canonical SMILES for (3S)-3-[(4-fluoro-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine is CN(C[C@H]1C=C(N)NC1)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-[(4-fluoro-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine?
The InChIKey is GOQWWPUWDSNBCQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16FN3/c1-16(8-9-6-12(14)15-7-9)11-4-2-10(13)3-5-11/h2-6,9,15H,7-8,14H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-[(4-fluoro-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine?
(3S)-3-[(4-fluoro-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine has a molecular weight of 221.28 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluoro-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine is sourced from PubChem (CID 141317321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).