4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline

C24H26ClFN2 — CID 162673042

IUPAC4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline
SMILESC[C@@H](CNc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C24H26ClFN2/c1-16(15-28-21-9-6-19(25)7-10-21)17-2-4-18(5-3-17)22-12-13-27-24-11-8-20(26)14-23(22)24/h6-14,16-18,28H,2-5,15H2,1H3/t16-,17?,18?/m0/s1
InChIKeyNQGXTYTUMOTTJU-AOCRQIFASA-N
MW396.94 g/mol
LogP7.05
Rot. Bonds5

About 4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline

4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline (PubChem CID 162673042) has the molecular formula C24H26ClFN2 and a molecular weight of 396.94 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline
PubChem CID162673042
Molecular FormulaC24H26ClFN2
Molecular Weight396.94 g/mol
Exact Mass396.18
IUPAC Name4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline
SMILESC[C@@H](CNc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C24H26ClFN2/c1-16(15-28-21-9-6-19(25)7-10-21)17-2-4-18(5-3-17)22-12-13-27-24-11-8-20(26)14-23(22)24/h6-14,16-18,28H,2-5,15H2,1H3/t16-,17?,18?/m0/s1
InChIKeyNQGXTYTUMOTTJU-AOCRQIFASA-N
XLogP7.05
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.94
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline?
The IUPAC name of 4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline (CID 162673042) is 4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline.
What is the SMILES notation for 4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline?
The canonical SMILES for 4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline is C[C@@H](CNc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline?
The InChIKey is NQGXTYTUMOTTJU-AOCRQIFASA-N. The full InChI is InChI=1S/C24H26ClFN2/c1-16(15-28-21-9-6-19(25)7-10-21)17-2-4-18(5-3-17)22-12-13-27-24-11-8-20(26)14-23(22)24/h6-14,16-18,28H,2-5,15H2,1H3/t16-,17?,18?/m0/s1.
What are the key properties of 4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline?
4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline has a molecular weight of 396.94 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline is sourced from PubChem (CID 162673042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).