(1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine

C9H12ClFN2 — CID 146175640

IUPAC(1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine
SMILESCNC1=C(Cl)C=C[C@](C)(N)C=C1F
InChIInChI=1S/C9H12ClFN2/c1-9(12)4-3-6(10)8(13-2)7(11)5-9/h3-5,13H,12H2,1-2H3/t9-/m0/s1
InChIKeyQAYYSBKKBHGVII-VIFPVBQESA-N
MW202.66 g/mol
LogP1.80
Rot. Bonds1

About (1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine

(1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine (PubChem CID 146175640) has the molecular formula C9H12ClFN2 and a molecular weight of 202.66 g/mol. Its IUPAC name is (1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine.

Molecular Properties

Compound Name(1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine
PubChem CID146175640
Molecular FormulaC9H12ClFN2
Molecular Weight202.66 g/mol
Exact Mass202.07
IUPAC Name(1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine
SMILESCNC1=C(Cl)C=C[C@](C)(N)C=C1F
InChIInChI=1S/C9H12ClFN2/c1-9(12)4-3-6(10)8(13-2)7(11)5-9/h3-5,13H,12H2,1-2H3/t9-/m0/s1
InChIKeyQAYYSBKKBHGVII-VIFPVBQESA-N
XLogP1.80
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine?
The IUPAC name of (1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine (CID 146175640) is (1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine.
What is the SMILES notation for (1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine?
The canonical SMILES for (1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine is CNC1=C(Cl)C=C[C@](C)(N)C=C1F.
What is the InChIKey of (1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine?
The InChIKey is QAYYSBKKBHGVII-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12ClFN2/c1-9(12)4-3-6(10)8(13-2)7(11)5-9/h3-5,13H,12H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine?
(1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine has a molecular weight of 202.66 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine is sourced from PubChem (CID 146175640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).