(3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine

C11H12ClFN2 — CID 63179175

IUPAC(3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine
SMILES[H]/N=C(/c1ccc(F)c(Cl)c1)N1CCCC1
InChIInChI=1S/C11H12ClFN2/c12-9-7-8(3-4-10(9)13)11(14)15-5-1-2-6-15/h3-4,7,14H,1-2,5-6H2/b14-11-
InChIKeyMPLNNCKCDFGTHF-KAMYIIQDSA-N
MW226.68 g/mol
LogP2.90
Rot. Bonds1

About (3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine

(3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine (PubChem CID 63179175) has the molecular formula C11H12ClFN2 and a molecular weight of 226.68 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine
PubChem CID63179175
Molecular FormulaC11H12ClFN2
Molecular Weight226.68 g/mol
Exact Mass226.07
IUPAC Name(3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine
SMILES[H]/N=C(/c1ccc(F)c(Cl)c1)N1CCCC1
InChIInChI=1S/C11H12ClFN2/c12-9-7-8(3-4-10(9)13)11(14)15-5-1-2-6-15/h3-4,7,14H,1-2,5-6H2/b14-11-
InChIKeyMPLNNCKCDFGTHF-KAMYIIQDSA-N
XLogP2.90
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-fluorophenyl)ethanimine
CID 126491422
[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine
CID 140790786
(3,4-dimethoxyphenyl)-piperidin-1-ylmethanimine
CID 63179479
(3-bromophenyl)-pyrrolidin-1-ylmethanimine
CID 62047755
4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
CID 160964311
(4-fluoro-2-methylphenyl)-pyrrolidin-1-ylmethanimine
CID 81277234
5-chloro-N-(4-chlorophenyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide
CID 147923757
(4-methoxyphenyl)-pyrrolidin-1-ylmethanimine
CID 11788947
1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one
CID 161219303
2-nitro-4-(pyrrolidine-1-carboximidoyl)phenol
CID 135965167
[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808597
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine?
The IUPAC name of (3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine (CID 63179175) is (3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine?
The canonical SMILES for (3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine is [H]/N=C(/c1ccc(F)c(Cl)c1)N1CCCC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine?
The InChIKey is MPLNNCKCDFGTHF-KAMYIIQDSA-N. The full InChI is InChI=1S/C11H12ClFN2/c12-9-7-8(3-4-10(9)13)11(14)15-5-1-2-6-15/h3-4,7,14H,1-2,5-6H2/b14-11-.
What are the key properties of (3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine?
(3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine has a molecular weight of 226.68 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine is sourced from PubChem (CID 63179175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).