ethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine

C9H20FN — CID 171096526

IUPACethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine
SMILESC/C=C(/CF)CN(C)C.CC
InChIInChI=1S/C7H14FN.C2H6/c1-4-7(5-8)6-9(2)3;1-2/h4H,5-6H2,1-3H3;1-2H3/b7-4-;
InChIKeyHQDQQOXQVPGJAP-ZULQGGHCSA-N
MW161.26 g/mol
LogP2.49
Rot. Bonds3

About ethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine

ethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine (PubChem CID 171096526) has the molecular formula C9H20FN and a molecular weight of 161.26 g/mol. Its IUPAC name is ethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine.

Molecular Properties

Compound Nameethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine
PubChem CID171096526
Molecular FormulaC9H20FN
Molecular Weight161.26 g/mol
Exact Mass161.16
IUPAC Nameethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine
SMILESC/C=C(/CF)CN(C)C.CC
InChIInChI=1S/C7H14FN.C2H6/c1-4-7(5-8)6-9(2)3;1-2/h4H,5-6H2,1-3H3;1-2H3/b7-4-;
InChIKeyHQDQQOXQVPGJAP-ZULQGGHCSA-N
XLogP2.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Buten-1-amine, N,N-diethyl-3-methyl-
CID 547140
(E)-N,N,N',N',2-pentamethylbut-2-ene-1,4-diamine
CID 12546533
Prenyltrimethylammonium iodide
CID 13104311
(E)-N,N-diethyl-2-methylbut-2-en-1-amine
CID 13570507
n,n-Dipropyl-(1-cyclopropenylmethyl)amine
CID 42601499
(2Z)-3-fluoro-N,2-dimethyl-N-propylpenta-2,4-dien-1-amine
CID 88582368
1-(2-Fluoroethyl)-3-methyl-2,5-dihydropyrrole
CID 88589108
3-fluoro-N,2-dimethyl-N-propylpenta-2,4-dien-1-amine
CID 123329761
3-Ethylidene-1-(3-fluoropropyl)azetidine
CID 139336467
N,3-dimethyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine
CID 144221055
3-Methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole
CID 155775201
(1E)-2-fluoro-N,4-dimethyl-N-propylpenta-1,3-dien-1-amine
CID 174289668

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine?
The IUPAC name of ethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine (CID 171096526) is ethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine.
What is the SMILES notation for ethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine?
The canonical SMILES for ethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine is C/C=C(/CF)CN(C)C.CC.
What is the InChIKey of ethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine?
The InChIKey is HQDQQOXQVPGJAP-ZULQGGHCSA-N. The full InChI is InChI=1S/C7H14FN.C2H6/c1-4-7(5-8)6-9(2)3;1-2/h4H,5-6H2,1-3H3;1-2H3/b7-4-;.
What are the key properties of ethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine?
ethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine has a molecular weight of 161.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-(fluoromethyl)-N,N-dimethylbut-2-en-1-amine is sourced from PubChem (CID 171096526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).