4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline

C12H11F4N — CID 113343829

IUPAC4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline
SMILESC#CCCCNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F4N/c1-2-3-4-7-17-9-5-6-11(13)10(8-9)12(14,15)16/h1,5-6,8,17H,3-4,7H2
InChIKeyMOEMUDNUSKJXHU-UHFFFAOYSA-N
MW245.22 g/mol
LogP3.67
Rot. Bonds4

About 4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline

4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline (PubChem CID 113343829) has the molecular formula C12H11F4N and a molecular weight of 245.22 g/mol. Its IUPAC name is 4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline
PubChem CID113343829
Molecular FormulaC12H11F4N
Molecular Weight245.22 g/mol
Exact Mass245.08
IUPAC Name4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline
SMILESC#CCCCNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F4N/c1-2-3-4-7-17-9-5-6-11(13)10(8-9)12(14,15)16/h1,5-6,8,17H,3-4,7H2
InChIKeyMOEMUDNUSKJXHU-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
CID 113459943
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine
CID 113338465
4-chloro-3-fluoro-N-pent-4-ynylaniline
CID 115872006
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine
CID 103851985
N-(3-ethylsulfonylpropyl)-4-fluoro-3-(trifluoromethyl)aniline
CID 65093044
2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile
CID 61229789
4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide
CID 63891626
3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid
CID 61228436
N-pent-4-ynyl-3-(trifluoromethyl)pyridin-2-amine
CID 103704435
4-fluoro-N-(2-methylsulfonylethyl)-3-(trifluoromethyl)aniline
CID 61230337
4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline
CID 102975771
N-pent-4-ynyl-4-(trifluoromethoxy)aniline
CID 113343827

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline (CID 113343829) is 4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline is C#CCCCNc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline?
The InChIKey is MOEMUDNUSKJXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N/c1-2-3-4-7-17-9-5-6-11(13)10(8-9)12(14,15)16/h1,5-6,8,17H,3-4,7H2.
What are the key properties of 4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline?
4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline has a molecular weight of 245.22 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 113343829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).