(1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride

C9H9ClF3N — CID 171225393

IUPAC(1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride
SMILESC=C[C@H](N)c1cc(F)c(F)c(F)c1.Cl
InChIInChI=1S/C9H8F3N.ClH/c1-2-8(13)5-3-6(10)9(12)7(11)4-5;/h2-4,8H,1,13H2;1H/t8-;/m0./s1
InChIKeyMQNADHQXRDNVEI-QRPNPIFTSA-N
MW223.62 g/mol
LogP2.71
Rot. Bonds2

About (1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride

(1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride (PubChem CID 171225393) has the molecular formula C9H9ClF3N and a molecular weight of 223.62 g/mol. Its IUPAC name is (1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride
PubChem CID171225393
Molecular FormulaC9H9ClF3N
Molecular Weight223.62 g/mol
Exact Mass223.04
IUPAC Name(1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride
SMILESC=C[C@H](N)c1cc(F)c(F)c(F)c1.Cl
InChIInChI=1S/C9H8F3N.ClH/c1-2-8(13)5-3-6(10)9(12)7(11)4-5;/h2-4,8H,1,13H2;1H/t8-;/m0./s1
InChIKeyMQNADHQXRDNVEI-QRPNPIFTSA-N
XLogP2.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3,4-difluorophenyl)prop-2-en-1-amine;hydrochloride
CID 171210030
(1R)-1-[4-(difluoromethyl)-3-fluorophenyl]prop-2-en-1-amine;hydrochloride
CID 162344451
(1S)-1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine
CID 130641131
1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine
CID 112693549
(1R)-1-(3,4,5-trifluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171205839
(1R)-1-(2,3,5-trifluorophenyl)prop-2-en-1-amine
CID 55278217
(1R)-2-fluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 124707183
[4-[(1S)-1-aminoprop-2-enyl]-2-fluorophenyl]methanol
CID 131196207
(1R)-1-(3-chloro-4-fluorophenyl)prop-2-en-1-amine
CID 55278214
1-(3-chloro-4-fluorophenyl)prop-2-en-1-amine
CID 55271412
(1R)-1-(4-fluoro-3-methoxyphenyl)prop-2-en-1-amine;hydrochloride
CID 171205858
4-[(1R)-1-aminoprop-2-enyl]-2,6-dichlorophenol;hydrochloride
CID 171205225

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride (CID 171225393) is (1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride is C=C[C@H](N)c1cc(F)c(F)c(F)c1.Cl.
What is the InChIKey of (1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride?
The InChIKey is MQNADHQXRDNVEI-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H8F3N.ClH/c1-2-8(13)5-3-6(10)9(12)7(11)4-5;/h2-4,8H,1,13H2;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride?
(1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride has a molecular weight of 223.62 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 171225393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).