(4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone

C12H14ClFN2O — CID 90104074

IUPAC(4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESCc1cc(N)c(Cl)cc1C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C12H14ClFN2O/c1-7-4-11(15)10(13)5-9(7)12(17)16-3-2-8(14)6-16/h4-5,8H,2-3,6,15H2,1H3/t8-/m0/s1
InChIKeyYAYROGWVSVAEQG-QMMMGPOBSA-N
MW256.71 g/mol
LogP2.41
Rot. Bonds1

About (4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone

(4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone (PubChem CID 90104074) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is (4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
PubChem CID90104074
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name(4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESCc1cc(N)c(Cl)cc1C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C12H14ClFN2O/c1-7-4-11(15)10(13)5-9(7)12(17)16-3-2-8(14)6-16/h4-5,8H,2-3,6,15H2,1H3/t8-/m0/s1
InChIKeyYAYROGWVSVAEQG-QMMMGPOBSA-N
XLogP2.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Declopramide
CID 70177
N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-2-phenylacetamide
CID 24863535
(R)-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolidine-2-carboxamide
CID 24863971
(S)-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolidine-2-carboxamide
CID 24863972
2-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)acetamide
CID 24863973
(R)-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolidine-3-carboxamide
CID 46890607
(S)-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolidine-3-carboxamide
CID 49864793
cis-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-4-(dimethylamino)cyclohexanecarboxamide
CID 49864856
N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-3-phenylpropanamide
CID 46890034
N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)acetamide
CID 10014369
3-amino-4-chloro-N,N-dimethylbenzamide
CID 16785917
4-amino-3-chloro-N-methylbenzamide
CID 54157999

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The IUPAC name of (4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone (CID 90104074) is (4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The canonical SMILES for (4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone is Cc1cc(N)c(Cl)cc1C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The InChIKey is YAYROGWVSVAEQG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c1-7-4-11(15)10(13)5-9(7)12(17)16-3-2-8(14)6-16/h4-5,8H,2-3,6,15H2,1H3/t8-/m0/s1.
What are the key properties of (4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
(4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone has a molecular weight of 256.71 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 90104074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).