1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine

C12H13F2N — CID 114977659

IUPAC1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine
SMILESC#CCC(Cc1ccc(F)c(F)c1)NC
InChIInChI=1S/C12H13F2N/c1-3-4-10(15-2)7-9-5-6-11(13)12(14)8-9/h1,5-6,8,10,15H,4,7H2,2H3
InChIKeyDWKATQZLJBNGGN-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.12
Rot. Bonds4

About 1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine

1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine (PubChem CID 114977659) has the molecular formula C12H13F2N and a molecular weight of 209.24 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine
PubChem CID114977659
Molecular FormulaC12H13F2N
Molecular Weight209.24 g/mol
Exact Mass209.10
IUPAC Name1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine
SMILESC#CCC(Cc1ccc(F)c(F)c1)NC
InChIInChI=1S/C12H13F2N/c1-3-4-10(15-2)7-9-5-6-11(13)12(14)8-9/h1,5-6,8,10,15H,4,7H2,2H3
InChIKeyDWKATQZLJBNGGN-UHFFFAOYSA-N
XLogP2.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.12
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

1-(4-chlorophenyl)-N-methylpent-4-yn-2-amine
CID 62235146
1-(3-chlorophenyl)-N-methylpent-4-yn-2-amine
CID 62234060
1-(3,4-difluorophenyl)pent-4-yn-2-ol
CID 115839997
1-(4-bromophenyl)-N-methylpent-4-yn-2-amine
CID 62234248
1-(3-bromophenyl)-N-methylpent-4-yn-2-amine
CID 62234429
1-(3,4-difluorophenyl)-N-methyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 82923071
methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate
CID 82351619
1-(4-chlorophenyl)sulfanyl-3-(3,4-difluorophenyl)-N-methylpropan-2-amine
CID 82909676
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 82910565
1-(3,4-difluorophenyl)-N-methyl-3-(1-methylpyrazol-3-yl)propan-2-amine
CID 105025553
1-(3,4-difluorophenyl)but-3-yn-2-amine
CID 104995733
1-(3,4-difluorophenyl)-N-methyl-3-(4-methyl-1,3-thiazol-2-yl)propan-2-amine
CID 82923060

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine (CID 114977659) is 1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine is C#CCC(Cc1ccc(F)c(F)c1)NC.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine?
The InChIKey is DWKATQZLJBNGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N/c1-3-4-10(15-2)7-9-5-6-11(13)12(14)8-9/h1,5-6,8,10,15H,4,7H2,2H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine?
1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine has a molecular weight of 209.24 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine is sourced from PubChem (CID 114977659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).