(1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

C17H23F2N — CID 142577384

IUPAC(1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESC[C@@H]1[C@@H](NCc2cc(F)ccc2F)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H23F2N/c1-10-14-7-12(17(14,2)3)8-16(10)20-9-11-6-13(18)4-5-15(11)19/h4-6,10,12,14,16,20H,7-9H2,1-3H3/t10-,12+,14-,16-/m0/s1
InChIKeyQRBAOOVFXWKCSA-MXZCIGPVSA-N
MW279.37 g/mol
LogP4.13
Rot. Bonds3

About (1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

(1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 142577384) has the molecular formula C17H23F2N and a molecular weight of 279.37 g/mol. Its IUPAC name is (1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID142577384
Molecular FormulaC17H23F2N
Molecular Weight279.37 g/mol
Exact Mass279.18
IUPAC Name(1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESC[C@@H]1[C@@H](NCc2cc(F)ccc2F)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H23F2N/c1-10-14-7-12(17(14,2)3)8-16(10)20-9-11-6-13(18)4-5-15(11)19/h4-6,10,12,14,16,20H,7-9H2,1-3H3/t10-,12+,14-,16-/m0/s1
InChIKeyQRBAOOVFXWKCSA-MXZCIGPVSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine with MolForge

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Related Compounds

(1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 155105315
N-[(2,5-difluorophenyl)methyl]-2-ethylcyclohexan-1-amine
CID 43709240
N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 123762317
N-[(5-fluoro-2-methylphenyl)methyl]-2-methylcyclopropan-1-amine
CID 115968089
2-(chloromethyl)-N-[(2,5-difluorophenyl)methyl]cyclohexan-1-amine
CID 106365209
N-[(2,4-difluorophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64908869
N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine
CID 79959140
N-[(5-chloro-2-fluorophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 114842394
3-[(2,5-difluorophenyl)methylamino]cyclohexan-1-ol
CID 43751094
(1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
CID 141486185
(1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 141486184
N-[(2,4-difluorophenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63995268

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (CID 142577384) is (1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is C[C@@H]1[C@@H](NCc2cc(F)ccc2F)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is QRBAOOVFXWKCSA-MXZCIGPVSA-N. The full InChI is InChI=1S/C17H23F2N/c1-10-14-7-12(17(14,2)3)8-16(10)20-9-11-6-13(18)4-5-15(11)19/h4-6,10,12,14,16,20H,7-9H2,1-3H3/t10-,12+,14-,16-/m0/s1.
What are the key properties of (1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
(1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 279.37 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 142577384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).