(2R)-1-[(1S)-7-fluoro-2,3,4,8-tetrahydro-1H-benzo[7]annulen-1-yl]-N-methylpentan-2-amine

C17H26FN — CID 178102421

IUPAC(2R)-1-[(1S)-7-fluoro-2,3,4,8-tetrahydro-1H-benzo[7]annulen-1-yl]-N-methylpentan-2-amine
SMILESCCC[C@H](C[C@@H]1CCCC2=CC=C(F)CC=C21)NC
InChIInChI=1S/C17H26FN/c1-3-5-16(19-2)12-14-7-4-6-13-8-9-15(18)10-11-17(13)14/h8-9,11,14,16,19H,3-7,10,12H2,1-2H3/t14-,16+/m0/s1
InChIKeyOATKQFLANQYVHD-GOEBONIOSA-N
MW263.40 g/mol
LogP4.67
Rot. Bonds5

About (2R)-1-[(1S)-7-fluoro-2,3,4,8-tetrahydro-1H-benzo[7]annulen-1-yl]-N-methylpentan-2-amine

(2R)-1-[(1S)-7-fluoro-2,3,4,8-tetrahydro-1H-benzo[7]annulen-1-yl]-N-methylpentan-2-amine (PubChem CID 178102421) has the molecular formula C17H26FN and a molecular weight of 263.40 g/mol. Its IUPAC name is (2R)-1-[(1S)-7-fluoro-2,3,4,8-tetrahydro-1H-benzo[7]annulen-1-yl]-N-methylpentan-2-amine.

Molecular Properties

Compound Name(2R)-1-[(1S)-7-fluoro-2,3,4,8-tetrahydro-1H-benzo[7]annulen-1-yl]-N-methylpentan-2-amine
PubChem CID178102421
Molecular FormulaC17H26FN
Molecular Weight263.40 g/mol
Exact Mass263.20
IUPAC Name(2R)-1-[(1S)-7-fluoro-2,3,4,8-tetrahydro-1H-benzo[7]annulen-1-yl]-N-methylpentan-2-amine
SMILESCCC[C@H](C[C@@H]1CCCC2=CC=C(F)CC=C21)NC
InChIInChI=1S/C17H26FN/c1-3-5-16(19-2)12-14-7-4-6-13-8-9-15(18)10-11-17(13)14/h8-9,11,14,16,19H,3-7,10,12H2,1-2H3/t14-,16+/m0/s1
InChIKeyOATKQFLANQYVHD-GOEBONIOSA-N
XLogP4.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S)-7-fluoro-2,3,4,8-tetrahydro-1H-benzo[7]annulen-1-yl]-N-methylpentan-2-amine?
The IUPAC name of (2R)-1-[(1S)-7-fluoro-2,3,4,8-tetrahydro-1H-benzo[7]annulen-1-yl]-N-methylpentan-2-amine (CID 178102421) is (2R)-1-[(1S)-7-fluoro-2,3,4,8-tetrahydro-1H-benzo[7]annulen-1-yl]-N-methylpentan-2-amine.
What is the SMILES notation for (2R)-1-[(1S)-7-fluoro-2,3,4,8-tetrahydro-1H-benzo[7]annulen-1-yl]-N-methylpentan-2-amine?
The canonical SMILES for (2R)-1-[(1S)-7-fluoro-2,3,4,8-tetrahydro-1H-benzo[7]annulen-1-yl]-N-methylpentan-2-amine is CCC[C@H](C[C@@H]1CCCC2=CC=C(F)CC=C21)NC.
What is the InChIKey of (2R)-1-[(1S)-7-fluoro-2,3,4,8-tetrahydro-1H-benzo[7]annulen-1-yl]-N-methylpentan-2-amine?
The InChIKey is OATKQFLANQYVHD-GOEBONIOSA-N. The full InChI is InChI=1S/C17H26FN/c1-3-5-16(19-2)12-14-7-4-6-13-8-9-15(18)10-11-17(13)14/h8-9,11,14,16,19H,3-7,10,12H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (2R)-1-[(1S)-7-fluoro-2,3,4,8-tetrahydro-1H-benzo[7]annulen-1-yl]-N-methylpentan-2-amine?
(2R)-1-[(1S)-7-fluoro-2,3,4,8-tetrahydro-1H-benzo[7]annulen-1-yl]-N-methylpentan-2-amine has a molecular weight of 263.40 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S)-7-fluoro-2,3,4,8-tetrahydro-1H-benzo[7]annulen-1-yl]-N-methylpentan-2-amine is sourced from PubChem (CID 178102421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).