3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline

C18H26ClFN2 — CID 174369452

IUPAC3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline
SMILESFc1ccc(NC2(CN3CCCCC3)CCCCC2)cc1Cl
InChIInChI=1S/C18H26ClFN2/c19-16-13-15(7-8-17(16)20)21-18(9-3-1-4-10-18)14-22-11-5-2-6-12-22/h7-8,13,21H,1-6,9-12,14H2
InChIKeyXWABGRMKMZTBPV-UHFFFAOYSA-N
MW324.87 g/mol
LogP5.08
Rot. Bonds4

About 3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline

3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline (PubChem CID 174369452) has the molecular formula C18H26ClFN2 and a molecular weight of 324.87 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline
PubChem CID174369452
Molecular FormulaC18H26ClFN2
Molecular Weight324.87 g/mol
Exact Mass324.18
IUPAC Name3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline
SMILESFc1ccc(NC2(CN3CCCCC3)CCCCC2)cc1Cl
InChIInChI=1S/C18H26ClFN2/c19-16-13-15(7-8-17(16)20)21-18(9-3-1-4-10-18)14-22-11-5-2-6-12-22/h7-8,13,21H,1-6,9-12,14H2
InChIKeyXWABGRMKMZTBPV-UHFFFAOYSA-N
XLogP5.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.87
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 111925826
1-(aminomethyl)-N-(3-chloro-4-methylphenyl)cyclooctan-1-amine
CID 104721790
1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine
CID 67629606
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 1248147
1-(aminomethyl)-N-(4-chlorophenyl)cyclooctan-1-amine
CID 65382773
2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 39369835
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
[1-(3-chloro-4-fluoroanilino)cyclohexyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 174388279
1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine
CID 174316322
N-[1-(aminomethyl)cyclopentyl]-3-bromo-4-fluoroaniline
CID 104776301
4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide
CID 66703688
N-(3-chloro-4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971674

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline (CID 174369452) is 3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline is Fc1ccc(NC2(CN3CCCCC3)CCCCC2)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline?
The InChIKey is XWABGRMKMZTBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN2/c19-16-13-15(7-8-17(16)20)21-18(9-3-1-4-10-18)14-22-11-5-2-6-12-22/h7-8,13,21H,1-6,9-12,14H2.
What are the key properties of 3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline?
3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline has a molecular weight of 324.87 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline is sourced from PubChem (CID 174369452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).