N-but-3-yn-2-yl-2,5-difluoro-4-methylaniline

C11H11F2N — CID 103585508

IUPACN-but-3-yn-2-yl-2,5-difluoro-4-methylaniline
SMILESC#CC(C)Nc1cc(F)c(C)cc1F
InChIInChI=1S/C11H11F2N/c1-4-8(3)14-11-6-9(12)7(2)5-10(11)13/h1,5-6,8,14H,2-3H3
InChIKeyUAVDRALRKCVDIV-UHFFFAOYSA-N
MW195.21 g/mol
LogP2.71
Rot. Bonds2

About N-but-3-yn-2-yl-2,5-difluoro-4-methylaniline

N-but-3-yn-2-yl-2,5-difluoro-4-methylaniline (PubChem CID 103585508) has the molecular formula C11H11F2N and a molecular weight of 195.21 g/mol. Its IUPAC name is N-but-3-yn-2-yl-2,5-difluoro-4-methylaniline.

Molecular Properties

Compound NameN-but-3-yn-2-yl-2,5-difluoro-4-methylaniline
PubChem CID103585508
Molecular FormulaC11H11F2N
Molecular Weight195.21 g/mol
Exact Mass195.09
IUPAC NameN-but-3-yn-2-yl-2,5-difluoro-4-methylaniline
SMILESC#CC(C)Nc1cc(F)c(C)cc1F
InChIInChI=1S/C11H11F2N/c1-4-8(3)14-11-6-9(12)7(2)5-10(11)13/h1,5-6,8,14H,2-3H3
InChIKeyUAVDRALRKCVDIV-UHFFFAOYSA-N
XLogP2.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 52.71
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

3-(2,5-difluoro-4-methylanilino)butan-2-ol
CID 103585594
N-[1-(3,4-dimethylphenyl)ethyl]-2,5-difluoro-4-methylaniline
CID 103585111
N-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline
CID 103584982
N-but-3-yn-2-yl-2-fluoro-4-nitroaniline
CID 114383018
N-(1-ethoxypropan-2-yl)-2,5-difluoro-4-methylaniline
CID 103585345
3-(2,5-difluoro-4-methylanilino)pentanenitrile
CID 103585766
N-carbamoyl-2-(2,5-difluoro-4-methylanilino)propanamide
CID 103585757
2,5-difluoro-4-methyl-N-(4-phenylbutan-2-yl)aniline
CID 103585001
tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate
CID 103585492
4-fluoro-2,5-dimethyl-N-prop-2-ynylaniline
CID 130735585
N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline
CID 103584657
2,5-difluoro-N-(2-methoxy-1-phenylethyl)-4-methylaniline
CID 103584618

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-2,5-difluoro-4-methylaniline?
The IUPAC name of N-but-3-yn-2-yl-2,5-difluoro-4-methylaniline (CID 103585508) is N-but-3-yn-2-yl-2,5-difluoro-4-methylaniline.
What is the SMILES notation for N-but-3-yn-2-yl-2,5-difluoro-4-methylaniline?
The canonical SMILES for N-but-3-yn-2-yl-2,5-difluoro-4-methylaniline is C#CC(C)Nc1cc(F)c(C)cc1F.
What is the InChIKey of N-but-3-yn-2-yl-2,5-difluoro-4-methylaniline?
The InChIKey is UAVDRALRKCVDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N/c1-4-8(3)14-11-6-9(12)7(2)5-10(11)13/h1,5-6,8,14H,2-3H3.
What are the key properties of N-but-3-yn-2-yl-2,5-difluoro-4-methylaniline?
N-but-3-yn-2-yl-2,5-difluoro-4-methylaniline has a molecular weight of 195.21 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-2,5-difluoro-4-methylaniline is sourced from PubChem (CID 103585508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).