4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine

C16H21F2NOS — CID 103902504

IUPAC4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine
SMILESC#CCSCCNC(C)CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H21F2NOS/c1-3-11-21-12-10-19-13(2)4-5-14-6-8-15(9-7-14)20-16(17)18/h1,6-9,13,16,19H,4-5,10-12H2,2H3
InChIKeyTXUKBWBJTKIJQM-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.57
Rot. Bonds10

About 4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine

4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine (PubChem CID 103902504) has the molecular formula C16H21F2NOS and a molecular weight of 313.41 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine
PubChem CID103902504
Molecular FormulaC16H21F2NOS
Molecular Weight313.41 g/mol
Exact Mass313.13
IUPAC Name4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine
SMILESC#CCSCCNC(C)CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H21F2NOS/c1-3-11-21-12-10-19-13(2)4-5-14-6-8-15(9-7-14)20-16(17)18/h1,6-9,13,16,19H,4-5,10-12H2,2H3
InChIKeyTXUKBWBJTKIJQM-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine
CID 60889875
N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine
CID 115896886
4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine
CID 43185229
N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine
CID 63999943
4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid
CID 60782859
4-[3-[[4-(difluoromethoxy)phenyl]methylamino]butyl]phenol
CID 119122210
2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid
CID 43247467
N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine
CID 106226696
(2R)-2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]propan-1-ol
CID 114987010
1-(4-propylphenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 106426162
4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid
CID 122036120
2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]-4-methylpentan-1-ol
CID 119165159

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine (CID 103902504) is 4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine is C#CCSCCNC(C)CCc1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine?
The InChIKey is TXUKBWBJTKIJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NOS/c1-3-11-21-12-10-19-13(2)4-5-14-6-8-15(9-7-14)20-16(17)18/h1,6-9,13,16,19H,4-5,10-12H2,2H3.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine?
4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine has a molecular weight of 313.41 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine is sourced from PubChem (CID 103902504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).