(E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine

C9H7ClF3N — CID 117317236

IUPAC(E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine
SMILESNC/C=C/c1c(F)cc(F)c(Cl)c1F
InChIInChI=1S/C9H7ClF3N/c10-8-7(12)4-6(11)5(9(8)13)2-1-3-14/h1-2,4H,3,14H2/b2-1+
InChIKeyWSZVBQSQRMAWCC-OWOJBTEDSA-N
MW221.61 g/mol
LogP2.73
Rot. Bonds2

About (E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine

(E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine (PubChem CID 117317236) has the molecular formula C9H7ClF3N and a molecular weight of 221.61 g/mol. Its IUPAC name is (E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine
PubChem CID117317236
Molecular FormulaC9H7ClF3N
Molecular Weight221.61 g/mol
Exact Mass221.02
IUPAC Name(E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine
SMILESNC/C=C/c1c(F)cc(F)c(Cl)c1F
InChIInChI=1S/C9H7ClF3N/c10-8-7(12)4-6(11)5(9(8)13)2-1-3-14/h1-2,4H,3,14H2/b2-1+
InChIKeyWSZVBQSQRMAWCC-OWOJBTEDSA-N
XLogP2.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.61
LogP ≤ 52.73
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'}

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Related Compounds

3-(3-chloro-2,6-difluorophenyl)prop-2-en-1-amine
CID 131272725
3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine
CID 76997048
6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol
CID 117307221
4-(3-aminoprop-1-enyl)-2,6-difluorobenzaldehyde
CID 169463839
(4-chloro-2,3,5-trifluorophenyl)methanamine
CID 117110798
5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline
CID 115111057
2-[(E)-3-aminoprop-1-enyl]-4-chloro-6-fluoro-3-methylphenol
CID 117307304
2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol
CID 117414280
(E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine
CID 117372631
(E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117330030
(E)-3-(3,5-difluoro-4-methylphenyl)prop-2-en-1-amine
CID 117279410
3-chloro-2,4,6-trifluoroaniline
CID 71758632

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine (CID 117317236) is (E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine is NC/C=C/c1c(F)cc(F)c(Cl)c1F.
What is the InChIKey of (E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine?
The InChIKey is WSZVBQSQRMAWCC-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H7ClF3N/c10-8-7(12)4-6(11)5(9(8)13)2-1-3-14/h1-2,4H,3,14H2/b2-1+.
What are the key properties of (E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine?
(E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine has a molecular weight of 221.61 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine is sourced from PubChem (CID 117317236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).