N-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine

C18H27FN2 — CID 29038653

IUPACN-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine
SMILESC[C@H](NC1CCCCC1)c1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C18H27FN2/c1-14(20-16-7-3-2-4-8-16)15-9-10-18(17(19)13-15)21-11-5-6-12-21/h9-10,13-14,16,20H,2-8,11-12H2,1H3/t14-/m0/s1
InChIKeyKLALMEHGHCIDJP-AWEZNQCLSA-N
MW290.43 g/mol
LogP4.41
Rot. Bonds4

About N-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine

N-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine (PubChem CID 29038653) has the molecular formula C18H27FN2 and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine
PubChem CID29038653
Molecular FormulaC18H27FN2
Molecular Weight290.43 g/mol
Exact Mass290.22
IUPAC NameN-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine
SMILESC[C@H](NC1CCCCC1)c1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C18H27FN2/c1-14(20-16-7-3-2-4-8-16)15-9-10-18(17(19)13-15)21-11-5-6-12-21/h9-10,13-14,16,20H,2-8,11-12H2,1H3/t14-/m0/s1
InChIKeyKLALMEHGHCIDJP-AWEZNQCLSA-N
XLogP4.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]cyclohexanamine
CID 29038742
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclopropanamine
CID 29038637
N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine
CID 29037241
N-[1-(3,4-difluorophenyl)ethyl]cycloheptanamine
CID 43081886
1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine
CID 43188748
N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine
CID 29080205
4-[(1S)-1-(cyclopentylamino)ethyl]-2-fluorophenol
CID 29038955
4-[(1S)-1-(cyclopentylamino)ethyl]-2-fluoroaniline
CID 29038584
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride
CID 112758006
N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine
CID 28963934
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 29080194
(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
CID 29038668

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine?
The IUPAC name of N-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine (CID 29038653) is N-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine.
What is the SMILES notation for N-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine?
The canonical SMILES for N-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine is C[C@H](NC1CCCCC1)c1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of N-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine?
The InChIKey is KLALMEHGHCIDJP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27FN2/c1-14(20-16-7-3-2-4-8-16)15-9-10-18(17(19)13-15)21-11-5-6-12-21/h9-10,13-14,16,20H,2-8,11-12H2,1H3/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine?
N-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine has a molecular weight of 290.43 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine is sourced from PubChem (CID 29038653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).