(1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine

C14H19BrF3NO — CID 150554354

IUPAC(1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine
SMILESCC(C)CC(C)[C@@H](N)Oc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-8(2)6-9(3)13(19)20-12-5-4-10(15)7-11(12)14(16,17)18/h4-5,7-9,13H,6,19H2,1-3H3/t9?,13-/m0/s1
InChIKeyIINNRDCVXQBJBL-NCWAPJAISA-N
MW354.21 g/mol
LogP4.81
Rot. Bonds5

About (1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine

(1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine (PubChem CID 150554354) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is (1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine.

Molecular Properties

Compound Name(1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine
PubChem CID150554354
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC Name(1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine
SMILESCC(C)CC(C)[C@@H](N)Oc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-8(2)6-9(3)13(19)20-12-5-4-10(15)7-11(12)14(16,17)18/h4-5,7-9,13H,6,19H2,1-3H3/t9?,13-/m0/s1
InChIKeyIINNRDCVXQBJBL-NCWAPJAISA-N
XLogP4.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 62690862
4-bromo-1-[[4-bromo-2-(trifluoromethyl)phenoxy]methoxy]-2-(trifluoromethyl)benzene
CID 166607724
[4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid
CID 135282250
1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methylhexan-1-amine
CID 83161775
(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 61178655
(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile
CID 155413585
1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine
CID 63416172
(2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol
CID 155428842
4-bromo-1-(5-bromo-2-methylphenoxy)-2-(trifluoromethyl)benzene
CID 107284389
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol
CID 65485566
(1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]ethanamine
CID 102946643
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-ethoxyethanamine
CID 79574373

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine?
The IUPAC name of (1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine (CID 150554354) is (1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine.
What is the SMILES notation for (1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine?
The canonical SMILES for (1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine is CC(C)CC(C)[C@@H](N)Oc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of (1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine?
The InChIKey is IINNRDCVXQBJBL-NCWAPJAISA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-8(2)6-9(3)13(19)20-12-5-4-10(15)7-11(12)14(16,17)18/h4-5,7-9,13H,6,19H2,1-3H3/t9?,13-/m0/s1.
What are the key properties of (1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine?
(1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine has a molecular weight of 354.21 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine is sourced from PubChem (CID 150554354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).