5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine

C9H13FN2 — CID 145318181

IUPAC5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine
SMILESCNC1=C(N)C=C(C)C(F)=CC1
InChIInChI=1S/C9H13FN2/c1-6-5-8(11)9(12-2)4-3-7(6)10/h3,5,12H,4,11H2,1-2H3
InChIKeyVUIIEOGGYIMNPP-UHFFFAOYSA-N
MW168.21 g/mol
LogP1.58
Rot. Bonds1

About 5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine

5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine (PubChem CID 145318181) has the molecular formula C9H13FN2 and a molecular weight of 168.21 g/mol. Its IUPAC name is 5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine.

Molecular Properties

Compound Name5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine
PubChem CID145318181
Molecular FormulaC9H13FN2
Molecular Weight168.21 g/mol
Exact Mass168.11
IUPAC Name5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine
SMILESCNC1=C(N)C=C(C)C(F)=CC1
InChIInChI=1S/C9H13FN2/c1-6-5-8(11)9(12-2)4-3-7(6)10/h3,5,12H,4,11H2,1-2H3
InChIKeyVUIIEOGGYIMNPP-UHFFFAOYSA-N
XLogP1.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E,5Z)-N-methyl-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 89073825
(2Z,4E)-3,5-difluoro-6-methyl-N-prop-2-enylhepta-2,4,6-trien-2-amine
CID 89289612
(E,2R)-4-fluoro-N-methyl-3-methylidenehex-4-en-2-amine
CID 117854387
5-fluoro-N-methylcyclohepta-1,4,6-trien-1-amine
CID 129018806
(3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine
CID 130224811
5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine
CID 130272610
(4E)-4-fluoro-N-methyl-3-propan-2-ylidenehexa-1,4-dien-2-amine
CID 134254189
(2E)-2-(2-fluoroethylidene)-4-methyl-N-[(2Z)-4-methylpenta-2,4-dien-2-yl]pent-3-en-1-amine
CID 134291684
5-fluoro-N,3-dimethylcyclohepta-1,2,4,6-tetraen-1-amine
CID 134365557
(2E,4E)-5-fluoro-N,3-dimethylhexa-2,4-dien-2-amine
CID 134365643
(2E,4E)-5,7-difluoro-N,6-dimethylhepta-2,4-dien-3-amine
CID 134365754
(3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine
CID 134383256

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine?
The IUPAC name of 5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine (CID 145318181) is 5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine.
What is the SMILES notation for 5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine?
The canonical SMILES for 5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine is CNC1=C(N)C=C(C)C(F)=CC1.
What is the InChIKey of 5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine?
The InChIKey is VUIIEOGGYIMNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2/c1-6-5-8(11)9(12-2)4-3-7(6)10/h3,5,12H,4,11H2,1-2H3.
What are the key properties of 5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine?
5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine has a molecular weight of 168.21 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine is sourced from PubChem (CID 145318181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).