1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine

C12H16FN — CID 79190938

IUPAC1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)c1ccc(C)c(F)c1
InChIInChI=1S/C12H16FN/c1-8(2)6-12(14)10-5-4-9(3)11(13)7-10/h4-7,12H,14H2,1-3H3
InChIKeyLDYTUFSIPSMTCB-UHFFFAOYSA-N
MW193.26 g/mol
LogP3.10
Rot. Bonds2

About 1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine

1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine (PubChem CID 79190938) has the molecular formula C12H16FN and a molecular weight of 193.26 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine
PubChem CID79190938
Molecular FormulaC12H16FN
Molecular Weight193.26 g/mol
Exact Mass193.13
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)c1ccc(C)c(F)c1
InChIInChI=1S/C12H16FN/c1-8(2)6-12(14)10-5-4-9(3)11(13)7-10/h4-7,12H,14H2,1-3H3
InChIKeyLDYTUFSIPSMTCB-UHFFFAOYSA-N
XLogP3.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[1-(3-fluoro-4-methylphenyl)ethyl]-1-methylbenzene
CID 145113474
2,2-difluoro-1-(3-fluoro-4-methylphenyl)ethanamine
CID 80605936
(4-chloro-3-fluorophenyl)-(3-fluoro-4-methylphenyl)methanamine
CID 107996089
(1S)-1-amino-1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-ol
CID 161443517
1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine
CID 114885927
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
(3-fluoro-4-methylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanamine
CID 43109404
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine
CID 105004541
(3-fluoro-4-methylphenyl)-(6-methyl-3-pyridinyl)methanamine
CID 63156098
(3-fluoro-4-methylphenyl)-(5-methylpyrimidin-2-yl)methanamine
CID 107129090
1-(1,3-dihydro-2-benzofuran-5-yl)-3-methylbut-2-en-1-amine
CID 105004766
1-(3-fluoro-4-methylphenyl)-2,3-dimethylbutan-1-ol
CID 107130631

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine (CID 79190938) is 1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine is CC(C)=CC(N)c1ccc(C)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine?
The InChIKey is LDYTUFSIPSMTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN/c1-8(2)6-12(14)10-5-4-9(3)11(13)7-10/h4-7,12H,14H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine?
1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine has a molecular weight of 193.26 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine is sourced from PubChem (CID 79190938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).