N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine

C17H23F2NO — CID 106226696

IUPACN-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H23F2NO/c1-4-6-15(5-2)20-13(3)7-8-14-9-11-16(12-10-14)21-17(18)19/h2,9-13,15,17,20H,4,6-8H2,1,3H3
InChIKeyCOHUKSLFRDTANA-UHFFFAOYSA-N
MW295.37 g/mol
LogP4.00
Rot. Bonds9

About N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine

N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine (PubChem CID 106226696) has the molecular formula C17H23F2NO and a molecular weight of 295.37 g/mol. Its IUPAC name is N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine
PubChem CID106226696
Molecular FormulaC17H23F2NO
Molecular Weight295.37 g/mol
Exact Mass295.17
IUPAC NameN-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H23F2NO/c1-4-6-15(5-2)20-13(3)7-8-14-9-11-16(12-10-14)21-17(18)19/h2,9-13,15,17,20H,4,6-8H2,1,3H3
InChIKeyCOHUKSLFRDTANA-UHFFFAOYSA-N
XLogP4.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 54.00
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

(2R)-2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]propan-1-ol
CID 114987010
N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine
CID 63999943
N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine
CID 115896886
2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]-4-methylpentan-1-ol
CID 119165159
N-pentan-2-ylhex-1-yn-3-amine
CID 106226440
4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine
CID 43185229
4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine
CID 103902504
N-[[4-(difluoromethoxy)phenyl]methyl]pentan-2-amine
CID 43177714
N-(1-ethoxypropan-2-yl)hex-1-yn-3-amine
CID 107234206
4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine
CID 82711474
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine?
The IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine (CID 106226696) is N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine.
What is the SMILES notation for N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine?
The canonical SMILES for N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine is C#CC(CCC)NC(C)CCc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine?
The InChIKey is COHUKSLFRDTANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO/c1-4-6-15(5-2)20-13(3)7-8-14-9-11-16(12-10-14)21-17(18)19/h2,9-13,15,17,20H,4,6-8H2,1,3H3.
What are the key properties of N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine?
N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine has a molecular weight of 295.37 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]hex-1-yn-3-amine is sourced from PubChem (CID 106226696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).