3-fluoro-N-pent-3-ynylaniline

C11H12FN — CID 104744056

IUPAC3-fluoro-N-pent-3-ynylaniline
SMILESCC#CCCNc1cccc(F)c1
InChIInChI=1S/C11H12FN/c1-2-3-4-8-13-11-7-5-6-10(12)9-11/h5-7,9,13H,4,8H2,1H3
InChIKeyNHQRHIHMEPSCFL-UHFFFAOYSA-N
MW177.22 g/mol
LogP2.65
Rot. Bonds3

About 3-fluoro-N-pent-3-ynylaniline

3-fluoro-N-pent-3-ynylaniline (PubChem CID 104744056) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is 3-fluoro-N-pent-3-ynylaniline.

Molecular Properties

Compound Name3-fluoro-N-pent-3-ynylaniline
PubChem CID104744056
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC Name3-fluoro-N-pent-3-ynylaniline
SMILESCC#CCCNc1cccc(F)c1
InChIInChI=1S/C11H12FN/c1-2-3-4-8-13-11-7-5-6-10(12)9-11/h5-7,9,13H,4,8H2,1H3
InChIKeyNHQRHIHMEPSCFL-UHFFFAOYSA-N
XLogP2.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 52.65
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

3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine
CID 104807429
N-[2-(3-fluorophenyl)ethyl]pent-3-yn-1-amine
CID 104806276
3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine
CID 114831761
6-fluoro-N-pent-3-ynylpyridin-2-amine
CID 106196296
N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 104744129
3-(3-fluorophenyl)-N-pent-3-ynylcyclobutan-1-amine
CID 116643185
2-chloro-N-pent-3-ynylpyridin-4-amine
CID 106196309
N'-(3-fluorophenyl)-N-phenylmethanediamine
CID 141068458
5-(3-fluoroanilino)-2,2-dimethylpentanenitrile
CID 65256904
N-(2,2-difluoroethyl)-3-fluoroaniline
CID 60922269
N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine
CID 104806918
3-fluoro-N-[2-(2-propoxyethoxy)ethyl]aniline
CID 63685534

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-pent-3-ynylaniline?
The IUPAC name of 3-fluoro-N-pent-3-ynylaniline (CID 104744056) is 3-fluoro-N-pent-3-ynylaniline.
What is the SMILES notation for 3-fluoro-N-pent-3-ynylaniline?
The canonical SMILES for 3-fluoro-N-pent-3-ynylaniline is CC#CCCNc1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-pent-3-ynylaniline?
The InChIKey is NHQRHIHMEPSCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN/c1-2-3-4-8-13-11-7-5-6-10(12)9-11/h5-7,9,13H,4,8H2,1H3.
What are the key properties of 3-fluoro-N-pent-3-ynylaniline?
3-fluoro-N-pent-3-ynylaniline has a molecular weight of 177.22 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-pent-3-ynylaniline is sourced from PubChem (CID 104744056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).