(2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride

C11H16ClF2NO — CID 158740208

IUPAC(2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride
SMILESCOC1=CC(F)(F)[C@H]2CC[C@@H](N)CC2=C1.Cl
InChIInChI=1S/C11H15F2NO.ClH/c1-15-9-5-7-4-8(14)2-3-10(7)11(12,13)6-9;/h5-6,8,10H,2-4,14H2,1H3;1H/t8-,10+;/m1./s1
InChIKeyIMESZNFPVDPOPO-SCYNACPDSA-N
MW251.70 g/mol
LogP2.64
Rot. Bonds1

About (2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride

(2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride (PubChem CID 158740208) has the molecular formula C11H16ClF2NO and a molecular weight of 251.70 g/mol. Its IUPAC name is (2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride.

Molecular Properties

Compound Name(2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride
PubChem CID158740208
Molecular FormulaC11H16ClF2NO
Molecular Weight251.70 g/mol
Exact Mass251.09
IUPAC Name(2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride
SMILESCOC1=CC(F)(F)[C@H]2CC[C@@H](N)CC2=C1.Cl
InChIInChI=1S/C11H15F2NO.ClH/c1-15-9-5-7-4-8(14)2-3-10(7)11(12,13)6-9;/h5-6,8,10H,2-4,14H2,1H3;1H/t8-,10+;/m1./s1
InChIKeyIMESZNFPVDPOPO-SCYNACPDSA-N
XLogP2.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.70
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride?
The IUPAC name of (2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride (CID 158740208) is (2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride.
What is the SMILES notation for (2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride?
The canonical SMILES for (2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride is COC1=CC(F)(F)[C@H]2CC[C@@H](N)CC2=C1.Cl.
What is the InChIKey of (2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride?
The InChIKey is IMESZNFPVDPOPO-SCYNACPDSA-N. The full InChI is InChI=1S/C11H15F2NO.ClH/c1-15-9-5-7-4-8(14)2-3-10(7)11(12,13)6-9;/h5-6,8,10H,2-4,14H2,1H3;1H/t8-,10+;/m1./s1.
What are the key properties of (2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride?
(2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride has a molecular weight of 251.70 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride is sourced from PubChem (CID 158740208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).