4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine

C52H53Cl2FN6O3 — CID 159618728

IUPAC4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine
SMILESClc1ccc(Nc2ccc(C3CNCCO3)cc2)cc1.Fc1cc(Cl)ccc1Nc1ccc([C@H]2CNCCO2)cc1.c1ccc2cc(Nc3ccc([C@H]4CNCCO4)cc3)ccc2c1
InChIInChI=1S/C20H20N2O.C16H16ClFN2O.C16H17ClN2O/c1-2-4-17-13-19(10-5-15(17)3-1)22-18-8-6-16(7-9-18)20-14-21-11-12-23-20;17-12-3-6-15(14(18)9-12)20-13-4-1-11(2-5-13)16-10-19-7-8-21-16;17-13-3-7-15(8-4-13)19-14-5-1-12(2-6-14)16-11-18-9-10-20-16/h1-10,13,20-22H,11-12,14H2;1-6,9,16,19-20H,7-8,10H2;1-8,16,18-19H,9-11H2/t20-;16-;/m11./s1
InChIKeyMNPRKCHCEZCFED-QMCPHDCYSA-N
MW899.94 g/mol
LogP11.87
Rot. Bonds9

About 4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine

4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine (PubChem CID 159618728) has the molecular formula C52H53Cl2FN6O3 and a molecular weight of 899.94 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine
PubChem CID159618728
Molecular FormulaC52H53Cl2FN6O3
Molecular Weight899.94 g/mol
Exact Mass898.35
IUPAC Name4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine
SMILESClc1ccc(Nc2ccc(C3CNCCO3)cc2)cc1.Fc1cc(Cl)ccc1Nc1ccc([C@H]2CNCCO2)cc1.c1ccc2cc(Nc3ccc([C@H]4CNCCO4)cc3)ccc2c1
InChIInChI=1S/C20H20N2O.C16H16ClFN2O.C16H17ClN2O/c1-2-4-17-13-19(10-5-15(17)3-1)22-18-8-6-16(7-9-18)20-14-21-11-12-23-20;17-12-3-6-15(14(18)9-12)20-13-4-1-11(2-5-13)16-10-19-7-8-21-16;17-13-3-7-15(8-4-13)19-14-5-1-12(2-6-14)16-11-18-9-10-20-16/h1-10,13,20-22H,11-12,14H2;1-6,9,16,19-20H,7-8,10H2;1-8,16,18-19H,9-11H2/t20-;16-;/m11./s1
InChIKeyMNPRKCHCEZCFED-QMCPHDCYSA-N
XLogP11.87
TPSA99.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.94
LogP ≤ 511.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine?
The IUPAC name of 4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine (CID 159618728) is 4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine.
What is the SMILES notation for 4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine?
The canonical SMILES for 4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine is Clc1ccc(Nc2ccc(C3CNCCO3)cc2)cc1.Fc1cc(Cl)ccc1Nc1ccc([C@H]2CNCCO2)cc1.c1ccc2cc(Nc3ccc([C@H]4CNCCO4)cc3)ccc2c1.
What is the InChIKey of 4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine?
The InChIKey is MNPRKCHCEZCFED-QMCPHDCYSA-N. The full InChI is InChI=1S/C20H20N2O.C16H16ClFN2O.C16H17ClN2O/c1-2-4-17-13-19(10-5-15(17)3-1)22-18-8-6-16(7-9-18)20-14-21-11-12-23-20;17-12-3-6-15(14(18)9-12)20-13-4-1-11(2-5-13)16-10-19-7-8-21-16;17-13-3-7-15(8-4-13)19-14-5-1-12(2-6-14)16-11-18-9-10-20-16/h1-10,13,20-22H,11-12,14H2;1-6,9,16,19-20H,7-8,10H2;1-8,16,18-19H,9-11H2/t20-;16-;/m11./s1.
What are the key properties of 4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine?
4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine has a molecular weight of 899.94 g/mol, XLogP of 11.87, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline;N-(4-chlorophenyl)-4-morpholin-2-ylaniline;N-[4-[(2S)-morpholin-2-yl]phenyl]naphthalen-2-amine is sourced from PubChem (CID 159618728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).