1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine

C10H16FN — CID 22637871

IUPAC1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine
SMILESCCCN(C)C1(F)C=CC=CC1
InChIInChI=1S/C10H16FN/c1-3-9-12(2)10(11)7-5-4-6-8-10/h4-7H,3,8-9H2,1-2H3
InChIKeyLEOBFFHWVCTIOA-UHFFFAOYSA-N
MW169.24 g/mol
LogP2.51
Rot. Bonds3

About 1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine

1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine (PubChem CID 22637871) has the molecular formula C10H16FN and a molecular weight of 169.24 g/mol. Its IUPAC name is 1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine
PubChem CID22637871
Molecular FormulaC10H16FN
Molecular Weight169.24 g/mol
Exact Mass169.13
IUPAC Name1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine
SMILESCCCN(C)C1(F)C=CC=CC1
InChIInChI=1S/C10H16FN/c1-3-9-12(2)10(11)7-5-4-6-8-10/h4-7H,3,8-9H2,1-2H3
InChIKeyLEOBFFHWVCTIOA-UHFFFAOYSA-N
XLogP2.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine (CID 22637871) is 1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine is CCCN(C)C1(F)C=CC=CC1.
What is the InChIKey of 1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine?
The InChIKey is LEOBFFHWVCTIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN/c1-3-9-12(2)10(11)7-5-4-6-8-10/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine?
1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine has a molecular weight of 169.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 22637871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).