(1S)-1-(4-bromophenyl)-2-(2,2-difluoroethenoxy)ethanamine

C10H10BrF2NO — CID 95240936

IUPAC(1S)-1-(4-bromophenyl)-2-(2,2-difluoroethenoxy)ethanamine
SMILESN[C@H](COC=C(F)F)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrF2NO/c11-8-3-1-7(2-4-8)9(14)5-15-6-10(12)13/h1-4,6,9H,5,14H2/t9-/m1/s1
InChIKeyMSQCJCAEALZOTR-SECBINFHSA-N
MW278.10 g/mol
LogP3.20
Rot. Bonds4

About (1S)-1-(4-bromophenyl)-2-(2,2-difluoroethenoxy)ethanamine

(1S)-1-(4-bromophenyl)-2-(2,2-difluoroethenoxy)ethanamine (PubChem CID 95240936) has the molecular formula C10H10BrF2NO and a molecular weight of 278.10 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-2-(2,2-difluoroethenoxy)ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-2-(2,2-difluoroethenoxy)ethanamine
PubChem CID95240936
Molecular FormulaC10H10BrF2NO
Molecular Weight278.10 g/mol
Exact Mass276.99
IUPAC Name(1S)-1-(4-bromophenyl)-2-(2,2-difluoroethenoxy)ethanamine
SMILESN[C@H](COC=C(F)F)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrF2NO/c11-8-3-1-7(2-4-8)9(14)5-15-6-10(12)13/h1-4,6,9H,5,14H2/t9-/m1/s1
InChIKeyMSQCJCAEALZOTR-SECBINFHSA-N
XLogP3.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.10
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(4-bromophenyl)-2-methoxyethanamine
CID 95448248
2-(4-bromophenoxy)-1-(4-fluorophenyl)ethanamine
CID 82027726
1-(4-bromophenyl)-3-(2,2-difluoroethoxy)propan-1-amine
CID 103207036
ethyl 2-[(2R)-2-amino-2-(4-bromophenyl)ethoxy]acetate
CID 153439532
2-(4-bromophenoxy)-1-phenylethanamine
CID 63771219
(1S)-1-(4-bromophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171219224
(3S)-3-amino-3-(4-bromophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171246158
2-aminooxy-1-(4-bromophenyl)ethanol
CID 82115920
(4-bromophenyl)methanediamine
CID 68740698
(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride
CID 162344433
ethyl 4-amino-4-(4-bromophenyl)butanoate
CID 60861000
(1R)-1-[4-[2-(4-bromophenoxy)ethoxy]phenyl]propan-1-amine
CID 63367661

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-2-(2,2-difluoroethenoxy)ethanamine?
The IUPAC name of (1S)-1-(4-bromophenyl)-2-(2,2-difluoroethenoxy)ethanamine (CID 95240936) is (1S)-1-(4-bromophenyl)-2-(2,2-difluoroethenoxy)ethanamine.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-2-(2,2-difluoroethenoxy)ethanamine?
The canonical SMILES for (1S)-1-(4-bromophenyl)-2-(2,2-difluoroethenoxy)ethanamine is N[C@H](COC=C(F)F)c1ccc(Br)cc1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-2-(2,2-difluoroethenoxy)ethanamine?
The InChIKey is MSQCJCAEALZOTR-SECBINFHSA-N. The full InChI is InChI=1S/C10H10BrF2NO/c11-8-3-1-7(2-4-8)9(14)5-15-6-10(12)13/h1-4,6,9H,5,14H2/t9-/m1/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-2-(2,2-difluoroethenoxy)ethanamine?
(1S)-1-(4-bromophenyl)-2-(2,2-difluoroethenoxy)ethanamine has a molecular weight of 278.10 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-2-(2,2-difluoroethenoxy)ethanamine is sourced from PubChem (CID 95240936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).