(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine

C16H22FN — CID 98074301

IUPAC(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine
SMILESC[C@H](NCc1cccc(F)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C16H22FN/c1-11(16-9-12-5-6-14(16)7-12)18-10-13-3-2-4-15(17)8-13/h2-4,8,11-12,14,16,18H,5-7,9-10H2,1H3/t11-,12+,14+,16-/m0/s1
InChIKeySGGCMGZRWUMYFW-DMEJVMROSA-N
MW247.36 g/mol
LogP3.74
Rot. Bonds4

About (1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine

(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine (PubChem CID 98074301) has the molecular formula C16H22FN and a molecular weight of 247.36 g/mol. Its IUPAC name is (1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine
PubChem CID98074301
Molecular FormulaC16H22FN
Molecular Weight247.36 g/mol
Exact Mass247.17
IUPAC Name(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine
SMILESC[C@H](NCc1cccc(F)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C16H22FN/c1-11(16-9-12-5-6-14(16)7-12)18-10-13-3-2-4-15(17)8-13/h2-4,8,11-12,14,16,18H,5-7,9-10H2,1H3/t11-,12+,14+,16-/m0/s1
InChIKeySGGCMGZRWUMYFW-DMEJVMROSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine with MolForge

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Related Compounds

(1R)-N-benzyl-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 129428816
N-benzyl-1-(2-bicyclo[2.2.1]heptanyl)ethanamine
CID 43178334
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 79710529
1-(2-bicyclo[2.2.1]heptanyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43312604
1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine
CID 43100719
(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 129428935
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-fluorophenyl)propan-1-amine
CID 114871004
1-(2-bicyclo[2.2.1]heptanyl)-N-(2-phenylethyl)ethanamine
CID 43178312
1-(2-bicyclo[2.2.1]heptanyl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 43081550
4-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-2,6-dibromophenol
CID 103602736
2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane
CID 114246964
N-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769024

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine (CID 98074301) is (1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine is C[C@H](NCc1cccc(F)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of (1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine?
The InChIKey is SGGCMGZRWUMYFW-DMEJVMROSA-N. The full InChI is InChI=1S/C16H22FN/c1-11(16-9-12-5-6-14(16)7-12)18-10-13-3-2-4-15(17)8-13/h2-4,8,11-12,14,16,18H,5-7,9-10H2,1H3/t11-,12+,14+,16-/m0/s1.
What are the key properties of (1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine?
(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine has a molecular weight of 247.36 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 98074301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).