[3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone

C17H18FN3O — CID 100626134

IUPAC[3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone
SMILESNc1cc(C(=O)N2CCCC2)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O/c18-13-4-6-14(7-5-13)20-16-8-3-12(11-15(16)19)17(22)21-9-1-2-10-21/h3-8,11,20H,1-2,9-10,19H2
InChIKeyYQUGGHDCNMNLEV-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.39
Rot. Bonds3

About [3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone

[3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 100626134) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is [3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID100626134
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name[3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone
SMILESNc1cc(C(=O)N2CCCC2)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O/c18-13-4-6-14(7-5-13)20-16-8-3-12(11-15(16)19)17(22)21-9-1-2-10-21/h3-8,11,20H,1-2,9-10,19H2
InChIKeyYQUGGHDCNMNLEV-UHFFFAOYSA-N
XLogP3.39
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100635993
[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone
CID 154253813
(3-amino-4-fluorophenyl)-piperidin-1-ylmethanone
CID 39245269
[2-(4-fluoroanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249311
(3-amino-4-hydroxyphenyl)-piperidin-1-ylmethanone
CID 53007694
[3-amino-4-(3-methylbutylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100635404
[3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 133164871
[3-amino-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 100623135
[3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 100635678
[3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 138911089
3-amino-4-(4-fluoro-2-methylanilino)benzoic acid
CID 54888083
4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid
CID 166886869

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone (CID 100626134) is [3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone is Nc1cc(C(=O)N2CCCC2)ccc1Nc1ccc(F)cc1.
What is the InChIKey of [3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is YQUGGHDCNMNLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O/c18-13-4-6-14(7-5-13)20-16-8-3-12(11-15(16)19)17(22)21-9-1-2-10-21/h3-8,11,20H,1-2,9-10,19H2.
What are the key properties of [3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone?
[3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 299.35 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 100626134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).