3-chloro-4-fluoro-N,N-dimethylcyclohexa-1,3-dien-1-amine

C8H11ClFN — CID 123736791

IUPAC3-chloro-4-fluoro-N,N-dimethylcyclohexa-1,3-dien-1-amine
SMILESCN(C)C1=CC(Cl)=C(F)CC1
InChIInChI=1S/C8H11ClFN/c1-11(2)6-3-4-8(10)7(9)5-6/h5H,3-4H2,1-2H3
InChIKeyBCEVDPSMSJXHCK-UHFFFAOYSA-N
MW175.63 g/mol
LogP2.65
Rot. Bonds1

About 3-chloro-4-fluoro-N,N-dimethylcyclohexa-1,3-dien-1-amine

3-chloro-4-fluoro-N,N-dimethylcyclohexa-1,3-dien-1-amine (PubChem CID 123736791) has the molecular formula C8H11ClFN and a molecular weight of 175.63 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N,N-dimethylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3-chloro-4-fluoro-N,N-dimethylcyclohexa-1,3-dien-1-amine
PubChem CID123736791
Molecular FormulaC8H11ClFN
Molecular Weight175.63 g/mol
Exact Mass175.06
IUPAC Name3-chloro-4-fluoro-N,N-dimethylcyclohexa-1,3-dien-1-amine
SMILESCN(C)C1=CC(Cl)=C(F)CC1
InChIInChI=1S/C8H11ClFN/c1-11(2)6-3-4-8(10)7(9)5-6/h5H,3-4H2,1-2H3
InChIKeyBCEVDPSMSJXHCK-UHFFFAOYSA-N
XLogP2.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.63
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N,N-dimethylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 3-chloro-4-fluoro-N,N-dimethylcyclohexa-1,3-dien-1-amine (CID 123736791) is 3-chloro-4-fluoro-N,N-dimethylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3-chloro-4-fluoro-N,N-dimethylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3-chloro-4-fluoro-N,N-dimethylcyclohexa-1,3-dien-1-amine is CN(C)C1=CC(Cl)=C(F)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N,N-dimethylcyclohexa-1,3-dien-1-amine?
The InChIKey is BCEVDPSMSJXHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClFN/c1-11(2)6-3-4-8(10)7(9)5-6/h5H,3-4H2,1-2H3.
What are the key properties of 3-chloro-4-fluoro-N,N-dimethylcyclohexa-1,3-dien-1-amine?
3-chloro-4-fluoro-N,N-dimethylcyclohexa-1,3-dien-1-amine has a molecular weight of 175.63 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N,N-dimethylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 123736791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).