N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline

C18H19FN2O — CID 118700321

IUPACN-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline
SMILESFc1ccc(CNc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cc1
InChIInChI=1S/C18H19FN2O/c19-14-5-1-12(2-6-14)10-20-15-7-3-13(4-8-15)18-17-9-16(22-18)11-21-17/h1-8,16-18,20-21H,9-11H2/t16-,17-,18+/m0/s1
InChIKeyNFLBYOIXPREUCS-OKZBNKHCSA-N
MW298.36 g/mol
LogP3.24
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline

N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline (PubChem CID 118700321) has the molecular formula C18H19FN2O and a molecular weight of 298.36 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline
PubChem CID118700321
Molecular FormulaC18H19FN2O
Molecular Weight298.36 g/mol
Exact Mass298.15
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline
SMILESFc1ccc(CNc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cc1
InChIInChI=1S/C18H19FN2O/c19-14-5-1-12(2-6-14)10-20-15-7-3-13(4-8-15)18-17-9-16(22-18)11-21-17/h1-8,16-18,20-21H,9-11H2/t16-,17-,18+/m0/s1
InChIKeyNFLBYOIXPREUCS-OKZBNKHCSA-N
XLogP3.24
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-Fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 6487063
((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanamine
CID 45789422
1-((2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine
CID 46881627
1-((2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine
CID 46881663
1-[4-[(2R)-morpholin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 67238348
1-[4-[(2S)-morpholin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 67240432
(S)-N-phenyl-4-((2-phenylmorpholino)methyl)aniline
CID 44573464
1-(4-Morpholin-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 53250443
1-(4-Methylphenyl)-3-(4-morpholin-2-ylphenyl)urea
CID 53250750
1-Cyclohexyl-3-(4-morpholin-2-ylphenyl)urea
CID 67239602
N-[(4-chloro-2-fluorophenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline
CID 68325395
N-[(4-fluorophenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline
CID 68325418

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline (CID 118700321) is N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline is Fc1ccc(CNc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline?
The InChIKey is NFLBYOIXPREUCS-OKZBNKHCSA-N. The full InChI is InChI=1S/C18H19FN2O/c19-14-5-1-12(2-6-14)10-20-15-7-3-13(4-8-15)18-17-9-16(22-18)11-21-17/h1-8,16-18,20-21H,9-11H2/t16-,17-,18+/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline?
N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline has a molecular weight of 298.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline is sourced from PubChem (CID 118700321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).