N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine

C14H17F2NO — CID 104758071

IUPACN-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine
SMILESCC#CCCNC(C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H17F2NO/c1-3-4-5-10-17-11(2)12-6-8-13(9-7-12)18-14(15)16/h6-9,11,14,17H,5,10H2,1-2H3
InChIKeyFPSWMFMCXBPEMX-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.35
Rot. Bonds6

About N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine

N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine (PubChem CID 104758071) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine
PubChem CID104758071
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine
SMILESCC#CCCNC(C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H17F2NO/c1-3-4-5-10-17-11(2)12-6-8-13(9-7-12)18-14(15)16/h6-9,11,14,17H,5,10H2,1-2H3
InChIKeyFPSWMFMCXBPEMX-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(1R)-1-(4-methylphenyl)ethyl]pent-3-yn-1-amine
CID 104807307
1-[4-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590705
N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine
CID 60895427
N-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine
CID 104807399
1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 103778139
N-[1-(4-propylphenyl)ethyl]pent-3-yn-1-amine
CID 116642928
N-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine
CID 104758095
N-[2-[1-[4-(difluoromethoxy)phenyl]ethylamino]ethyl]-2-methylpropanamide
CID 43103925
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 54920730
1-[4-(difluoromethoxy)phenyl]-N-(2-thiophen-2-ylethyl)ethanamine
CID 43201404
3-[1-[4-(difluoromethoxy)phenyl]ethylamino]-2-methylpropan-1-ol
CID 65031608
1-[4-(difluoromethoxy)phenyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine
CID 104693888

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine (CID 104758071) is N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine is CC#CCCNC(C)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine?
The InChIKey is FPSWMFMCXBPEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-3-4-5-10-17-11(2)12-6-8-13(9-7-12)18-14(15)16/h6-9,11,14,17H,5,10H2,1-2H3.
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine?
N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine has a molecular weight of 253.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine is sourced from PubChem (CID 104758071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).