N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine

C15H19F2NO — CID 115896886

IUPACN-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine
SMILESCC#CCNC(C)CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C15H19F2NO/c1-3-4-11-18-12(2)5-6-13-7-9-14(10-8-13)19-15(16)17/h7-10,12,15,18H,5-6,11H2,1-2H3
InChIKeyQPCUDJPROIVFIE-UHFFFAOYSA-N
MW267.32 g/mol
LogP3.22
Rot. Bonds7

About N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine

N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine (PubChem CID 115896886) has the molecular formula C15H19F2NO and a molecular weight of 267.32 g/mol. Its IUPAC name is N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound NameN-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine
PubChem CID115896886
Molecular FormulaC15H19F2NO
Molecular Weight267.32 g/mol
Exact Mass267.14
IUPAC NameN-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine
SMILESCC#CCNC(C)CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C15H19F2NO/c1-3-4-11-18-12(2)5-6-13-7-9-14(10-8-13)19-15(16)17/h7-10,12,15,18H,5-6,11H2,1-2H3
InChIKeyQPCUDJPROIVFIE-UHFFFAOYSA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine
CID 43185229
N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine
CID 60889875
2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid
CID 43247467
4-[3-[[4-(difluoromethoxy)phenyl]methylamino]butyl]phenol
CID 119122210
(2R)-2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]propan-1-ol
CID 114987010
4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine
CID 103902504
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-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid
CID 122036120
N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]cyclopent-3-en-1-amine
CID 115728460
4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine
CID 82711474
N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine
CID 106226696

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine?
The IUPAC name of N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine (CID 115896886) is N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine.
What is the SMILES notation for N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine?
The canonical SMILES for N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine is CC#CCNC(C)CCc1ccc(OC(F)F)cc1.
What is the InChIKey of N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine?
The InChIKey is QPCUDJPROIVFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO/c1-3-4-11-18-12(2)5-6-13-7-9-14(10-8-13)19-15(16)17/h7-10,12,15,18H,5-6,11H2,1-2H3.
What are the key properties of N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine?
N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine has a molecular weight of 267.32 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 115896886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).