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

C16H12F3NO — CID 62339511

IUPACN-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCC#Cc2ccccc2)cc1
InChIInChI=1S/C16H12F3NO/c17-16(18,19)21-15-10-8-14(9-11-15)20-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,20H,12H2
InChIKeyOHBUFJCCEAPPJS-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.05
Rot. Bonds3

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

N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline (PubChem CID 62339511) has the molecular formula C16H12F3NO and a molecular weight of 291.27 g/mol. Its IUPAC name is N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline
PubChem CID62339511
Molecular FormulaC16H12F3NO
Molecular Weight291.27 g/mol
Exact Mass291.09
IUPAC NameN-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCC#Cc2ccccc2)cc1
InChIInChI=1S/C16H12F3NO/c17-16(18,19)21-15-10-8-14(9-11-15)20-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,20H,12H2
InChIKeyOHBUFJCCEAPPJS-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.05
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

4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline
CID 62340699
N-(3-phenylprop-2-ynyl)-4-propan-2-yloxyaniline
CID 62340189
4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
CID 63487578
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline
CID 62339169
N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
CID 20786173
4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline
CID 64854742
1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene
CID 144581648
2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol
CID 69465122
N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107444522
N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 30055205
4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475373

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline (CID 62339511) is N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NCC#Cc2ccccc2)cc1.
What is the InChIKey of N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline?
The InChIKey is OHBUFJCCEAPPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO/c17-16(18,19)21-15-10-8-14(9-11-15)20-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,20H,12H2.
What are the key properties of N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline?
N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline has a molecular weight of 291.27 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 62339511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).