3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline

C17H18ClFN2O — CID 132591447

IUPAC3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline
SMILESNc1ccc(N2CCCC2)c(OCc2ccc(F)cc2Cl)c1
InChIInChI=1S/C17H18ClFN2O/c18-15-9-13(19)4-3-12(15)11-22-17-10-14(20)5-6-16(17)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8,11,20H2
InChIKeyNPPBTEYUWFUXJN-UHFFFAOYSA-N
MW320.80 g/mol
LogP4.24
Rot. Bonds4

About 3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline

3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline (PubChem CID 132591447) has the molecular formula C17H18ClFN2O and a molecular weight of 320.80 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline
PubChem CID132591447
Molecular FormulaC17H18ClFN2O
Molecular Weight320.80 g/mol
Exact Mass320.11
IUPAC Name3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline
SMILESNc1ccc(N2CCCC2)c(OCc2ccc(F)cc2Cl)c1
InChIInChI=1S/C17H18ClFN2O/c18-15-9-13(19)4-3-12(15)11-22-17-10-14(20)5-6-16(17)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8,11,20H2
InChIKeyNPPBTEYUWFUXJN-UHFFFAOYSA-N
XLogP4.24
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline
CID 132591450
3-[(2-chloro-6-fluorophenyl)methoxy]-4-morpholin-4-ylaniline
CID 132591464
1-(2-chloro-4-fluorophenyl)piperidine
CID 174904360
3-butoxy-4-pyrrolidin-1-ylaniline
CID 165357451
3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
CID 174487943
2-(azepan-1-yl)-5-fluoroaniline
CID 6485407
2-(azocan-1-yl)-5-fluoroaniline
CID 28799703
5-fluoro-2-piperidin-1-ylaniline
CID 6485403
[3-chloro-4-[(2-chloro-4-fluorophenoxy)methyl]phenyl]methanamine
CID 102663556
CID 89393220
CID 89393220
4-(2-chloro-4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80864921
3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline
CID 116688671

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline (CID 132591447) is 3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline is Nc1ccc(N2CCCC2)c(OCc2ccc(F)cc2Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline?
The InChIKey is NPPBTEYUWFUXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O/c18-15-9-13(19)4-3-12(15)11-22-17-10-14(20)5-6-16(17)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8,11,20H2.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline?
3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline has a molecular weight of 320.80 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 132591447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).