3-[(E)-4-amino-3-fluorobut-2-enyl]-N,N-dimethylaniline;hydrochloride

C12H18ClFN2 — CID 66982993

IUPAC3-[(E)-4-amino-3-fluorobut-2-enyl]-N,N-dimethylaniline;hydrochloride
SMILESCN(C)c1cccc(C/C=C(/F)CN)c1.Cl
InChIInChI=1S/C12H17FN2.ClH/c1-15(2)12-5-3-4-10(8-12)6-7-11(13)9-14;/h3-5,7-8H,6,9,14H2,1-2H3;1H/b11-7+;
InChIKeyGDQMAVAIVGWPHU-RVDQCCQOSA-N
MW244.74 g/mol
LogP2.53
Rot. Bonds4

About 3-[(E)-4-amino-3-fluorobut-2-enyl]-N,N-dimethylaniline;hydrochloride

3-[(E)-4-amino-3-fluorobut-2-enyl]-N,N-dimethylaniline;hydrochloride (PubChem CID 66982993) has the molecular formula C12H18ClFN2 and a molecular weight of 244.74 g/mol. Its IUPAC name is 3-[(E)-4-amino-3-fluorobut-2-enyl]-N,N-dimethylaniline;hydrochloride.

Molecular Properties

Compound Name3-[(E)-4-amino-3-fluorobut-2-enyl]-N,N-dimethylaniline;hydrochloride
PubChem CID66982993
Molecular FormulaC12H18ClFN2
Molecular Weight244.74 g/mol
Exact Mass244.11
IUPAC Name3-[(E)-4-amino-3-fluorobut-2-enyl]-N,N-dimethylaniline;hydrochloride
SMILESCN(C)c1cccc(C/C=C(/F)CN)c1.Cl
InChIInChI=1S/C12H17FN2.ClH/c1-15(2)12-5-3-4-10(8-12)6-7-11(13)9-14;/h3-5,7-8H,6,9,14H2,1-2H3;1H/b11-7+;
InChIKeyGDQMAVAIVGWPHU-RVDQCCQOSA-N
XLogP2.53
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-(3-methoxyphenyl)but-2-en-1-amine;hydrochloride
CID 66983257
(E)-2-fluoro-4-(3-fluorophenyl)but-2-en-1-amine
CID 25013451
(E)-2-fluoro-4-[3-(trifluoromethyl)phenyl]but-2-en-1-amine;hydrochloride
CID 66983008
3-(4-amino-3-fluorobut-2-enyl)-N,N-dimethylaniline;4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-en-1-amine;2-fluoro-4-(3-fluorophenyl)but-2-en-1-amine;2-fluoro-4-(3-methoxyphenyl)but-2-en-1-amine;2-fluoro-4-(3-methylsulfanylphenyl)but-2-en-1-amine;2-fluoro-4-phenylbut-2-en-1-amine;2-fluoro-4-[3-(trifluoromethoxy)phenyl]but-2-en-1-amine;methane
CID 159321340
3-(4-aminobutyl)-N,N-dimethylaniline
CID 117283311
[3-(dimethylamino)phenyl]methanethiol
CID 83792343
2-fluoro-5-(3-methoxyphenyl)pent-2-en-1-amine;hydrochloride
CID 66983281
(2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride
CID 22950701
N,N-dimethylaniline;phenylmethanamine
CID 159620878
N,N-dimethyl-3-[(N-methylanilino)methyl]aniline
CID 99811191
2-[3-(dimethylamino)phenyl]acetonitrile
CID 53403559
ethane;1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-diamine
CID 90858464

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-amino-3-fluorobut-2-enyl]-N,N-dimethylaniline;hydrochloride?
The IUPAC name of 3-[(E)-4-amino-3-fluorobut-2-enyl]-N,N-dimethylaniline;hydrochloride (CID 66982993) is 3-[(E)-4-amino-3-fluorobut-2-enyl]-N,N-dimethylaniline;hydrochloride.
What is the SMILES notation for 3-[(E)-4-amino-3-fluorobut-2-enyl]-N,N-dimethylaniline;hydrochloride?
The canonical SMILES for 3-[(E)-4-amino-3-fluorobut-2-enyl]-N,N-dimethylaniline;hydrochloride is CN(C)c1cccc(C/C=C(/F)CN)c1.Cl.
What is the InChIKey of 3-[(E)-4-amino-3-fluorobut-2-enyl]-N,N-dimethylaniline;hydrochloride?
The InChIKey is GDQMAVAIVGWPHU-RVDQCCQOSA-N. The full InChI is InChI=1S/C12H17FN2.ClH/c1-15(2)12-5-3-4-10(8-12)6-7-11(13)9-14;/h3-5,7-8H,6,9,14H2,1-2H3;1H/b11-7+;.
What are the key properties of 3-[(E)-4-amino-3-fluorobut-2-enyl]-N,N-dimethylaniline;hydrochloride?
3-[(E)-4-amino-3-fluorobut-2-enyl]-N,N-dimethylaniline;hydrochloride has a molecular weight of 244.74 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-amino-3-fluorobut-2-enyl]-N,N-dimethylaniline;hydrochloride is sourced from PubChem (CID 66982993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).