4-pent-1-ynyl-2-(trifluoromethoxy)aniline

C12H12F3NO — CID 146198843

IUPAC4-pent-1-ynyl-2-(trifluoromethoxy)aniline
SMILESCCCC#Cc1ccc(N)c(OC(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c1-2-3-4-5-9-6-7-10(16)11(8-9)17-12(13,14)15/h6-8H,2-3,16H2,1H3
InChIKeyNNQORRVJMFQYMC-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.32
Rot. Bonds2

About 4-pent-1-ynyl-2-(trifluoromethoxy)aniline

4-pent-1-ynyl-2-(trifluoromethoxy)aniline (PubChem CID 146198843) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-pent-1-ynyl-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-pent-1-ynyl-2-(trifluoromethoxy)aniline
PubChem CID146198843
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name4-pent-1-ynyl-2-(trifluoromethoxy)aniline
SMILESCCCC#Cc1ccc(N)c(OC(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c1-2-3-4-5-9-6-7-10(16)11(8-9)17-12(13,14)15/h6-8H,2-3,16H2,1H3
InChIKeyNNQORRVJMFQYMC-UHFFFAOYSA-N
XLogP3.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475712
1-pent-1-ynyl-4-(trifluoromethyl)benzene
CID 68880068
4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile
CID 170800585
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline
CID 58297453
4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline
CID 169476326
4-(4-chlorobut-1-ynyl)-2-ethylaniline
CID 170467779
5-pent-1-ynylpyridin-2-amine
CID 118218227
2-chloro-1-methyl-4-pent-1-ynylbenzene
CID 130055675
4-methyl-2-pent-1-ynylaniline
CID 123287058
3-pent-1-ynylbenzenesulfonamide
CID 166976243
4-nitro-2-(trifluoromethoxy)aniline
CID 56973585
6-pent-1-ynylnaphthalen-2-ol
CID 123520256

Frequently Asked Questions

What is the IUPAC name of 4-pent-1-ynyl-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-pent-1-ynyl-2-(trifluoromethoxy)aniline (CID 146198843) is 4-pent-1-ynyl-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-pent-1-ynyl-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-pent-1-ynyl-2-(trifluoromethoxy)aniline is CCCC#Cc1ccc(N)c(OC(F)(F)F)c1.
What is the InChIKey of 4-pent-1-ynyl-2-(trifluoromethoxy)aniline?
The InChIKey is NNQORRVJMFQYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-2-3-4-5-9-6-7-10(16)11(8-9)17-12(13,14)15/h6-8H,2-3,16H2,1H3.
What are the key properties of 4-pent-1-ynyl-2-(trifluoromethoxy)aniline?
4-pent-1-ynyl-2-(trifluoromethoxy)aniline has a molecular weight of 243.23 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-1-ynyl-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 146198843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).