(1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine

C12H15F2NO — CID 171225720

IUPAC(1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine
SMILESC=CCC[C@H](N)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H15F2NO/c1-2-3-7-11(15)9-5-4-6-10(8-9)16-12(13)14/h2,4-6,8,11-12H,1,3,7,15H2/t11-/m0/s1
InChIKeyNNASFIGDJBZYDI-NSHDSACASA-N
MW227.25 g/mol
LogP3.25
Rot. Bonds6

About (1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine

(1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine (PubChem CID 171225720) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is (1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine
PubChem CID171225720
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name(1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine
SMILESC=CCC[C@H](N)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H15F2NO/c1-2-3-7-11(15)9-5-4-6-10(8-9)16-12(13)14/h2,4-6,8,11-12H,1,3,7,15H2/t11-/m0/s1
InChIKeyNNASFIGDJBZYDI-NSHDSACASA-N
XLogP3.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(difluoromethoxy)phenyl]pent-4-en-1-ol
CID 115804584
3-amino-3-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 170874621
(1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine
CID 171225688
(1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171206110
1-[3-(difluoromethoxy)phenyl]nonan-1-amine
CID 115835822
1-[3-(difluoromethoxy)phenyl]oct-7-en-1-ol
CID 107012185
1-[3-(difluoromethoxy)phenyl]-2-methoxyethanamine
CID 112684585
(1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171206124
(1R)-1-(3-methylphenyl)pent-4-en-1-amine;hydrochloride
CID 171209890
2-(4-bromophenyl)-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 61079788
N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine
CID 43200528
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine?
The IUPAC name of (1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine (CID 171225720) is (1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine.
What is the SMILES notation for (1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine?
The canonical SMILES for (1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine is C=CCC[C@H](N)c1cccc(OC(F)F)c1.
What is the InChIKey of (1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine?
The InChIKey is NNASFIGDJBZYDI-NSHDSACASA-N. The full InChI is InChI=1S/C12H15F2NO/c1-2-3-7-11(15)9-5-4-6-10(8-9)16-12(13)14/h2,4-6,8,11-12H,1,3,7,15H2/t11-/m0/s1.
What are the key properties of (1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine?
(1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine has a molecular weight of 227.25 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine is sourced from PubChem (CID 171225720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).