4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine

C12H14FN — CID 63997278

IUPAC4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine
SMILESCc1cc(F)ccc1C#CC(C)(C)N
InChIInChI=1S/C12H14FN/c1-9-8-11(13)5-4-10(9)6-7-12(2,3)14/h4-5,8H,14H2,1-3H3
InChIKeyQRTHXTGQDLMLMV-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.22
Rot. Bonds

About 4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine

4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine (PubChem CID 63997278) has the molecular formula C12H14FN and a molecular weight of 191.25 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine
PubChem CID63997278
Molecular FormulaC12H14FN
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC Name4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine
SMILESCc1cc(F)ccc1C#CC(C)(C)N
InChIInChI=1S/C12H14FN/c1-9-8-11(13)5-4-10(9)6-7-12(2,3)14/h4-5,8H,14H2,1-3H3
InChIKeyQRTHXTGQDLMLMV-UHFFFAOYSA-N
XLogP2.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-difluorophenyl)-2-methylbut-3-yn-2-amine
CID 63997891
4-(4-fluoro-2-methylphenyl)-2-phenylbut-3-yn-2-ol
CID 146003482
1-(4-fluoro-2-methylphenyl)-3-methylnon-1-yn-3-ol
CID 146003484
4-(2-fluoro-4-methoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63997086
3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid
CID 63640259
2-(4-fluoro-2-methylphenyl)propan-2-amine
CID 62790601
4-(3,4-difluorophenyl)-2-methylbut-3-yn-2-amine
CID 63997889
1-(4-fluoro-2-methylphenyl)-2-methylpropan-2-amine
CID 22063499
1-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-4-fluoro-2-methylbenzene
CID 102146472
4-(2,5-difluorophenyl)-2-methylbut-3-yn-2-ol
CID 23006406
4-(2-methoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63998901
methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate
CID 170468980

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine (CID 63997278) is 4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine is Cc1cc(F)ccc1C#CC(C)(C)N.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine?
The InChIKey is QRTHXTGQDLMLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN/c1-9-8-11(13)5-4-10(9)6-7-12(2,3)14/h4-5,8H,14H2,1-3H3.
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine?
4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine has a molecular weight of 191.25 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 63997278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).