N-butyl-N-ethyl-1-fluorocyclohexa-2,4-dien-1-amine

C12H20FN — CID 23123359

IUPACN-butyl-N-ethyl-1-fluorocyclohexa-2,4-dien-1-amine
SMILESCCCCN(CC)C1(F)C=CC=CC1
InChIInChI=1S/C12H20FN/c1-3-5-11-14(4-2)12(13)9-7-6-8-10-12/h6-9H,3-5,10-11H2,1-2H3
InChIKeyCRFBHNARRLVTLB-UHFFFAOYSA-N
MW197.30 g/mol
LogP3.29
Rot. Bonds5

About N-butyl-N-ethyl-1-fluorocyclohexa-2,4-dien-1-amine

N-butyl-N-ethyl-1-fluorocyclohexa-2,4-dien-1-amine (PubChem CID 23123359) has the molecular formula C12H20FN and a molecular weight of 197.30 g/mol. Its IUPAC name is N-butyl-N-ethyl-1-fluorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-butyl-N-ethyl-1-fluorocyclohexa-2,4-dien-1-amine
PubChem CID23123359
Molecular FormulaC12H20FN
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC NameN-butyl-N-ethyl-1-fluorocyclohexa-2,4-dien-1-amine
SMILESCCCCN(CC)C1(F)C=CC=CC1
InChIInChI=1S/C12H20FN/c1-3-5-11-14(4-2)12(13)9-7-6-8-10-12/h6-9H,3-5,10-11H2,1-2H3
InChIKeyCRFBHNARRLVTLB-UHFFFAOYSA-N
XLogP3.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 53.29
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 N-butyl-N-ethyl-1-fluorocyclohexa-2,4-dien-1-amine?
The IUPAC name of N-butyl-N-ethyl-1-fluorocyclohexa-2,4-dien-1-amine (CID 23123359) is N-butyl-N-ethyl-1-fluorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-butyl-N-ethyl-1-fluorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-butyl-N-ethyl-1-fluorocyclohexa-2,4-dien-1-amine is CCCCN(CC)C1(F)C=CC=CC1.
What is the InChIKey of N-butyl-N-ethyl-1-fluorocyclohexa-2,4-dien-1-amine?
The InChIKey is CRFBHNARRLVTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN/c1-3-5-11-14(4-2)12(13)9-7-6-8-10-12/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of N-butyl-N-ethyl-1-fluorocyclohexa-2,4-dien-1-amine?
N-butyl-N-ethyl-1-fluorocyclohexa-2,4-dien-1-amine has a molecular weight of 197.30 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-1-fluorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 23123359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).