(1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine

C12H14ClFN2 — CID 98815737

IUPAC(1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine
SMILESN[C@]12C[C@@H]1CN(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C12H14ClFN2/c13-10-2-1-8(3-11(10)14)5-16-6-9-4-12(9,15)7-16/h1-3,9H,4-7,15H2/t9-,12+/m1/s1
InChIKeyXHWADQIBDOKNPJ-SKDRFNHKSA-N
MW240.71 g/mol
LogP2.01
Rot. Bonds2

About (1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine

(1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine (PubChem CID 98815737) has the molecular formula C12H14ClFN2 and a molecular weight of 240.71 g/mol. Its IUPAC name is (1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine.

Molecular Properties

Compound Name(1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine
PubChem CID98815737
Molecular FormulaC12H14ClFN2
Molecular Weight240.71 g/mol
Exact Mass240.08
IUPAC Name(1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine
SMILESN[C@]12C[C@@H]1CN(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C12H14ClFN2/c13-10-2-1-8(3-11(10)14)5-16-6-9-4-12(9,15)7-16/h1-3,9H,4-7,15H2/t9-,12+/m1/s1
InChIKeyXHWADQIBDOKNPJ-SKDRFNHKSA-N
XLogP2.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.71
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine with MolForge

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Related Compounds

1-[(4-chloro-3-fluorophenyl)methyl]-3-methylazetidin-3-ol
CID 107886027
(3aS,6aS)-5-[(4-chloro-3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72931217
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpiperidin-3-ol
CID 103887242
1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine
CID 107887383
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 113360661
3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine
CID 107887652
(3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164688391
(3aS,6aS)-5-[(4-chloro-3-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 124783736
8-[(4-chloro-3-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 113345091
[1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 80504679
[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 115311652
(7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 125009172

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine?
The IUPAC name of (1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine (CID 98815737) is (1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine.
What is the SMILES notation for (1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine?
The canonical SMILES for (1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine is N[C@]12C[C@@H]1CN(Cc1ccc(Cl)c(F)c1)C2.
What is the InChIKey of (1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine?
The InChIKey is XHWADQIBDOKNPJ-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H14ClFN2/c13-10-2-1-8(3-11(10)14)5-16-6-9-4-12(9,15)7-16/h1-3,9H,4-7,15H2/t9-,12+/m1/s1.
What are the key properties of (1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine?
(1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine has a molecular weight of 240.71 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine is sourced from PubChem (CID 98815737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).