3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine

C12H17FN2 — CID 135269419

IUPAC3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine
SMILESC=C(N)C(=C)N(C)CC1=CC=C(F)CC1
InChIInChI=1S/C12H17FN2/c1-9(14)10(2)15(3)8-11-4-6-12(13)7-5-11/h4,6H,1-2,5,7-8,14H2,3H3
InChIKeyQMDRTTOICIRUPX-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.48
Rot. Bonds4

About 3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine

3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine (PubChem CID 135269419) has the molecular formula C12H17FN2 and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine.

Molecular Properties

Compound Name3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine
PubChem CID135269419
Molecular FormulaC12H17FN2
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC Name3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine
SMILESC=C(N)C(=C)N(C)CC1=CC=C(F)CC1
InChIInChI=1S/C12H17FN2/c1-9(14)10(2)15(3)8-11-4-6-12(13)7-5-11/h4,6H,1-2,5,7-8,14H2,3H3
InChIKeyQMDRTTOICIRUPX-UHFFFAOYSA-N
XLogP2.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine?
The IUPAC name of 3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine (CID 135269419) is 3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine.
What is the SMILES notation for 3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine?
The canonical SMILES for 3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine is C=C(N)C(=C)N(C)CC1=CC=C(F)CC1.
What is the InChIKey of 3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine?
The InChIKey is QMDRTTOICIRUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2/c1-9(14)10(2)15(3)8-11-4-6-12(13)7-5-11/h4,6H,1-2,5,7-8,14H2,3H3.
What are the key properties of 3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine?
3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine has a molecular weight of 208.28 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine is sourced from PubChem (CID 135269419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).