3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine

C9H5F4N — CID 130993739

IUPAC3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F4N/c10-6-4-5(2-1-3-14)7(11)9(13)8(6)12/h4H,3,14H2
InChIKeyPNRXBNAFTMODFH-UHFFFAOYSA-N
MW203.14 g/mol
LogP1.55
Rot. Bonds

About 3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine

3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine (PubChem CID 130993739) has the molecular formula C9H5F4N and a molecular weight of 203.14 g/mol. Its IUPAC name is 3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine.

Molecular Properties

Compound Name3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine
PubChem CID130993739
Molecular FormulaC9H5F4N
Molecular Weight203.14 g/mol
Exact Mass203.04
IUPAC Name3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F4N/c10-6-4-5(2-1-3-14)7(11)9(13)8(6)12/h4H,3,14H2
InChIKeyPNRXBNAFTMODFH-UHFFFAOYSA-N
XLogP1.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.14
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluorophenyl)prop-2-yn-1-amine;hydrochloride
CID 75365738
6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine
CID 106208717
3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine
CID 106943181
CID 172801487
CID 172801487
3-(5-fluorothiophen-3-yl)prop-2-yn-1-amine
CID 18915607
5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline
CID 139881244
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide
CID 65437288
4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide
CID 107652309
2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide
CID 60821946
3-[2-[(2,3-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60799612
3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54969274
2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]isoindole-1,3-dione
CID 130744613

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine?
The IUPAC name of 3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine (CID 130993739) is 3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine.
What is the SMILES notation for 3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine?
The canonical SMILES for 3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine is NCC#Cc1cc(F)c(F)c(F)c1F.
What is the InChIKey of 3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine?
The InChIKey is PNRXBNAFTMODFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4N/c10-6-4-5(2-1-3-14)7(11)9(13)8(6)12/h4H,3,14H2.
What are the key properties of 3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine?
3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine has a molecular weight of 203.14 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine is sourced from PubChem (CID 130993739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).