3-[3-(dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine

C11H20FN3 — CID 67104903

IUPAC3-[3-(dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine
SMILESCN(C)CCCC1(F)C=C(N)C=CC1N
InChIInChI=1S/C11H20FN3/c1-15(2)7-3-6-11(12)8-9(13)4-5-10(11)14/h4-5,8,10H,3,6-7,13-14H2,1-2H3
InChIKeyHJTUFRRKWXNZKM-UHFFFAOYSA-N
MW213.30 g/mol
LogP0.78
Rot. Bonds4

About 3-[3-(dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine

3-[3-(dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine (PubChem CID 67104903) has the molecular formula C11H20FN3 and a molecular weight of 213.30 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine
PubChem CID67104903
Molecular FormulaC11H20FN3
Molecular Weight213.30 g/mol
Exact Mass213.16
IUPAC Name3-[3-(dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine
SMILESCN(C)CCCC1(F)C=C(N)C=CC1N
InChIInChI=1S/C11H20FN3/c1-15(2)7-3-6-11(12)8-9(13)4-5-10(11)14/h4-5,8,10H,3,6-7,13-14H2,1-2H3
InChIKeyHJTUFRRKWXNZKM-UHFFFAOYSA-N
XLogP0.78
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 3-[3-(dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine (CID 67104903) is 3-[3-(dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine is CN(C)CCCC1(F)C=C(N)C=CC1N.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine?
The InChIKey is HJTUFRRKWXNZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FN3/c1-15(2)7-3-6-11(12)8-9(13)4-5-10(11)14/h4-5,8,10H,3,6-7,13-14H2,1-2H3.
What are the key properties of 3-[3-(dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine?
3-[3-(dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine has a molecular weight of 213.30 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 67104903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).