4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline

C10H9F2NO2S — CID 62140889

IUPAC4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C10H9F2NO2S/c1-2-7-13-8-3-5-9(6-4-8)16(14,15)10(11)12/h1,3-6,10,13H,7H2
InChIKeyVMWHYHXZGQLMDG-UHFFFAOYSA-N
MW245.25 g/mol
LogP1.73
Rot. Bonds4

About 4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline

4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline (PubChem CID 62140889) has the molecular formula C10H9F2NO2S and a molecular weight of 245.25 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
PubChem CID62140889
Molecular FormulaC10H9F2NO2S
Molecular Weight245.25 g/mol
Exact Mass245.03
IUPAC Name4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C10H9F2NO2S/c1-2-7-13-8-3-5-9(6-4-8)16(14,15)10(11)12/h1,3-6,10,13H,7H2
InChIKeyVMWHYHXZGQLMDG-UHFFFAOYSA-N
XLogP1.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
4-(benzenesulfonyl)-N-prop-2-ynylaniline
CID 10849733
N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline
CID 114382952
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline
CID 43683861
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
CID 104576936
N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide
CID 60500507
4-(difluoromethylsulfonyl)-N-propan-2-ylaniline
CID 43455286
3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol
CID 111515879
N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline
CID 115591435
4-(difluoromethylsulfonyl)-N-[(1-methylcyclopentyl)methyl]aniline
CID 63821978
4-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline
CID 43455318

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline (CID 62140889) is 4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline is C#CCNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline?
The InChIKey is VMWHYHXZGQLMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2S/c1-2-7-13-8-3-5-9(6-4-8)16(14,15)10(11)12/h1,3-6,10,13H,7H2.
What are the key properties of 4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline?
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline has a molecular weight of 245.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline is sourced from PubChem (CID 62140889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).