(1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine

C14H11BrF3NO — CID 66510442

IUPAC(1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1ccc(Oc2ccc(Br)cc2)cc1)C(F)(F)F
InChIInChI=1S/C14H11BrF3NO/c15-10-3-7-12(8-4-10)20-11-5-1-9(2-6-11)13(19)14(16,17)18/h1-8,13H,19H2/t13-/m0/s1
InChIKeyPAGJTCJJVQFHIV-ZDUSSCGKSA-N
MW346.15 g/mol
LogP4.80
Rot. Bonds3

About (1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine

(1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine (PubChem CID 66510442) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is (1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine
PubChem CID66510442
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name(1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1ccc(Oc2ccc(Br)cc2)cc1)C(F)(F)F
InChIInChI=1S/C14H11BrF3NO/c15-10-3-7-12(8-4-10)20-11-5-1-9(2-6-11)13(19)14(16,17)18/h1-8,13H,19H2/t13-/m0/s1
InChIKeyPAGJTCJJVQFHIV-ZDUSSCGKSA-N
XLogP4.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 66511880
1-(4-bromophenyl)-2-fluoro-2-methylpropan-1-amine
CID 84705574
1-bromo-4-(4-bromophenoxy)benzene
CID 16305
(1S)-2,2,2-trifluoro-1-(4-propan-2-yloxyphenyl)ethanamine;hydrochloride
CID 171250019
(1R)-2,2,2-trifluoro-1-(4-trimethylsilyloxyphenyl)ethanamine;hydrochloride
CID 171242111
(1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine
CID 171311776
2,2,2-trifluoro-1-(4-propoxyphenyl)ethanamine
CID 63896619
(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine
CID 56971822
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride
CID 171242944
(1R)-2,2,2-trifluoro-1-(3-phenoxyphenyl)ethanamine;hydrochloride
CID 171239754
(3S)-3-amino-3-(4-bromophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171246158
4-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
CID 138107889

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine (CID 66510442) is (1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine is N[C@@H](c1ccc(Oc2ccc(Br)cc2)cc1)C(F)(F)F.
What is the InChIKey of (1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine?
The InChIKey is PAGJTCJJVQFHIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c15-10-3-7-12(8-4-10)20-11-5-1-9(2-6-11)13(19)14(16,17)18/h1-8,13H,19H2/t13-/m0/s1.
What are the key properties of (1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine?
(1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine has a molecular weight of 346.15 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 66510442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).