3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine

C12H20FN — CID 134365608

IUPAC3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine
SMILESCC(CCN(C)C)C1=CC=C(F)CC1
InChIInChI=1S/C12H20FN/c1-10(8-9-14(2)3)11-4-6-12(13)7-5-11/h4,6,10H,5,7-9H2,1-3H3
InChIKeyLYJOVOKMQSCHSH-UHFFFAOYSA-N
MW197.30 g/mol
LogP3.15
Rot. Bonds4

About 3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine

3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine (PubChem CID 134365608) has the molecular formula C12H20FN and a molecular weight of 197.30 g/mol. Its IUPAC name is 3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine
PubChem CID134365608
Molecular FormulaC12H20FN
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC Name3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine
SMILESCC(CCN(C)C)C1=CC=C(F)CC1
InChIInChI=1S/C12H20FN/c1-10(8-9-14(2)3)11-4-6-12(13)7-5-11/h4,6,10H,5,7-9H2,1-3H3
InChIKeyLYJOVOKMQSCHSH-UHFFFAOYSA-N
XLogP3.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine?
The IUPAC name of 3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine (CID 134365608) is 3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine?
The canonical SMILES for 3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine is CC(CCN(C)C)C1=CC=C(F)CC1.
What is the InChIKey of 3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine?
The InChIKey is LYJOVOKMQSCHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN/c1-10(8-9-14(2)3)11-4-6-12(13)7-5-11/h4,6,10H,5,7-9H2,1-3H3.
What are the key properties of 3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine?
3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine has a molecular weight of 197.30 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 134365608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).