4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline

C16H13F2NO — CID 62340699

IUPAC4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline
SMILESFC(F)Oc1ccc(NCC#Cc2ccccc2)cc1
InChIInChI=1S/C16H13F2NO/c17-16(18)20-15-10-8-14(9-11-15)19-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,16,19H,12H2
InChIKeyIEFWPMPYNLZSCC-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.75
Rot. Bonds4

About 4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline

4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline (PubChem CID 62340699) has the molecular formula C16H13F2NO and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline
PubChem CID62340699
Molecular FormulaC16H13F2NO
Molecular Weight273.28 g/mol
Exact Mass273.10
IUPAC Name4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline
SMILESFC(F)Oc1ccc(NCC#Cc2ccccc2)cc1
InChIInChI=1S/C16H13F2NO/c17-16(18)20-15-10-8-14(9-11-15)19-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,16,19H,12H2
InChIKeyIEFWPMPYNLZSCC-UHFFFAOYSA-N
XLogP3.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-phenylprop-2-ynyl)-4-propan-2-yloxyaniline
CID 62340189
N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline
CID 62339511
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline
CID 62339169
N-butyl-4-(difluoromethoxy)aniline
CID 28623906
difluoromethoxybenzene;ethane
CID 142246454
(2R)-1-[4-(difluoromethoxy)anilino]propan-2-ol
CID 106931834
3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline
CID 145483173
4-(difluoromethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 28623734
4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 82867360
4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline
CID 64854742
4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43644895

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline?
The IUPAC name of 4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline (CID 62340699) is 4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline.
What is the SMILES notation for 4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline?
The canonical SMILES for 4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline is FC(F)Oc1ccc(NCC#Cc2ccccc2)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline?
The InChIKey is IEFWPMPYNLZSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO/c17-16(18)20-15-10-8-14(9-11-15)19-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,16,19H,12H2.
What are the key properties of 4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline?
4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline has a molecular weight of 273.28 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline is sourced from PubChem (CID 62340699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).