(3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine

C9H11F2N — CID 130224811

IUPAC(3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine
SMILESCNC1=C(F)[C@H](C)C=CC=C1F
InChIInChI=1S/C9H11F2N/c1-6-4-3-5-7(10)9(12-2)8(6)11/h3-6,12H,1-2H3/t6-/m1/s1
InChIKeyHLJPQIJPYPHILO-ZCFIWIBFSA-N
MW171.19 g/mol
LogP2.45
Rot. Bonds1

About (3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine

(3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine (PubChem CID 130224811) has the molecular formula C9H11F2N and a molecular weight of 171.19 g/mol. Its IUPAC name is (3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name(3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine
PubChem CID130224811
Molecular FormulaC9H11F2N
Molecular Weight171.19 g/mol
Exact Mass171.09
IUPAC Name(3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine
SMILESCNC1=C(F)[C@H](C)C=CC=C1F
InChIInChI=1S/C9H11F2N/c1-6-4-3-5-7(10)9(12-2)8(6)11/h3-6,12H,1-2H3/t6-/m1/s1
InChIKeyHLJPQIJPYPHILO-ZCFIWIBFSA-N
XLogP2.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.19
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of (3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine (CID 130224811) is (3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for (3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for (3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine is CNC1=C(F)[C@H](C)C=CC=C1F.
What is the InChIKey of (3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is HLJPQIJPYPHILO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H11F2N/c1-6-4-3-5-7(10)9(12-2)8(6)11/h3-6,12H,1-2H3/t6-/m1/s1.
What are the key properties of (3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine?
(3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 171.19 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 130224811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).