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

C17H24ClFN2 — CID 174317094

IUPAC3-chloro-4-fluoro-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]aniline
SMILESFc1ccc(NC2(CN3CCCC3)CCCCC2)cc1Cl
InChIInChI=1S/C17H24ClFN2/c18-15-12-14(6-7-16(15)19)20-17(8-2-1-3-9-17)13-21-10-4-5-11-21/h6-7,12,20H,1-5,8-11,13H2
InChIKeyXFBBKAGPAWUCHU-UHFFFAOYSA-N
MW310.84 g/mol
LogP4.69
Rot. Bonds4

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

3-chloro-4-fluoro-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]aniline (PubChem CID 174317094) has the molecular formula C17H24ClFN2 and a molecular weight of 310.84 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]aniline
PubChem CID174317094
Molecular FormulaC17H24ClFN2
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC Name3-chloro-4-fluoro-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]aniline
SMILESFc1ccc(NC2(CN3CCCC3)CCCCC2)cc1Cl
InChIInChI=1S/C17H24ClFN2/c18-15-12-14(6-7-16(15)19)20-17(8-2-1-3-9-17)13-21-10-4-5-11-21/h6-7,12,20H,1-5,8-11,13H2
InChIKeyXFBBKAGPAWUCHU-UHFFFAOYSA-N
XLogP4.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]aniline (CID 174317094) is 3-chloro-4-fluoro-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]aniline is Fc1ccc(NC2(CN3CCCC3)CCCCC2)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]aniline?
The InChIKey is XFBBKAGPAWUCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2/c18-15-12-14(6-7-16(15)19)20-17(8-2-1-3-9-17)13-21-10-4-5-11-21/h6-7,12,20H,1-5,8-11,13H2.
What are the key properties of 3-chloro-4-fluoro-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]aniline?
3-chloro-4-fluoro-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]aniline has a molecular weight of 310.84 g/mol, XLogP of 4.69, 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-(pyrrolidin-1-ylmethyl)cyclohexyl]aniline is sourced from PubChem (CID 174317094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).