3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine

C18H17F2NO — CID 70822444

IUPAC3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine
SMILESNCCCc1cccc(C#Cc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C18H17F2NO/c19-18(20)22-17-10-8-14(9-11-17)6-7-16-4-1-3-15(13-16)5-2-12-21/h1,3-4,8-11,13,18H,2,5,12,21H2
InChIKeyLBATUFHYRDGQKB-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.58
Rot. Bonds5

About 3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine

3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine (PubChem CID 70822444) has the molecular formula C18H17F2NO and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine
PubChem CID70822444
Molecular FormulaC18H17F2NO
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine
SMILESNCCCc1cccc(C#Cc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C18H17F2NO/c19-18(20)22-17-10-8-14(9-11-17)6-7-16-4-1-3-15(13-16)5-2-12-21/h1,3-4,8-11,13,18H,2,5,12,21H2
InChIKeyLBATUFHYRDGQKB-UHFFFAOYSA-N
XLogP3.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.58
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

1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene
CID 59790322
1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane
CID 143431890
3-[4-(difluoromethoxy)phenyl]propan-1-amine
CID 53275741
2-[3-(difluoromethoxy)phenyl]ethanamine
CID 45091388
1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene
CID 67577392
2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene
CID 139883963
[[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane
CID 67537407
N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide
CID 59790328
3-[4-(2,2-difluoroethoxy)phenyl]propan-1-amine
CID 84783908
1-butyl-3-(2-phenylethynyl)benzene
CID 139636204
3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione
CID 159228799
1-(difluoromethoxy)-4-[3-(4,4,4-trifluorobutyl)phenyl]benzene
CID 70299409

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine?
The IUPAC name of 3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine (CID 70822444) is 3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine.
What is the SMILES notation for 3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine?
The canonical SMILES for 3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine is NCCCc1cccc(C#Cc2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine?
The InChIKey is LBATUFHYRDGQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO/c19-18(20)22-17-10-8-14(9-11-17)6-7-16-4-1-3-15(13-16)5-2-12-21/h1,3-4,8-11,13,18H,2,5,12,21H2.
What are the key properties of 3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine?
3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine has a molecular weight of 301.34 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine is sourced from PubChem (CID 70822444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).