(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine

C16H16BrF2NO — CID 106262986

IUPAC(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccc(OCc2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C16H16BrF2NO/c1-2-15(20)10-3-5-11(6-4-10)21-9-12-14(18)8-7-13(17)16(12)19/h3-8,15H,2,9,20H2,1H3/t15-/m0/s1
InChIKeyPENGANRNSVNCTJ-HNNXBMFYSA-N
MW356.21 g/mol
LogP4.72
Rot. Bonds5

About (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine

(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine (PubChem CID 106262986) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine
PubChem CID106262986
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccc(OCc2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C16H16BrF2NO/c1-2-15(20)10-3-5-11(6-4-10)21-9-12-14(18)8-7-13(17)16(12)19/h3-8,15H,2,9,20H2,1H3/t15-/m0/s1
InChIKeyPENGANRNSVNCTJ-HNNXBMFYSA-N
XLogP4.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]propan-1-amine
CID 61495804
1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene
CID 106269980
2-(3-bromo-2,6-difluorophenyl)-1-(4-chlorophenyl)ethanamine
CID 106266780
1-[4-[(1R)-1-aminopropyl]phenoxy]butan-2-ol
CID 78937019
(1R)-1-[4-[2-(4-bromophenoxy)ethoxy]phenyl]propan-1-amine
CID 63367661
(1R)-1-[4-[(5-bromothiophen-2-yl)methoxy]phenyl]propan-1-amine
CID 78937135
O-[(3-bromo-2,6-difluorophenyl)methyl]hydroxylamine
CID 106264573
1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854
1-bromo-3-[(3,4-dichlorophenoxy)methyl]-2,4-difluorobenzene
CID 106269934
2-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanol
CID 106264542
(1R)-1-[4-[(4-bromothiophen-2-yl)methoxy]phenyl]propan-1-amine
CID 78937230
4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline
CID 106274213

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine?
The IUPAC name of (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine (CID 106262986) is (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine.
What is the SMILES notation for (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine?
The canonical SMILES for (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine is CC[C@H](N)c1ccc(OCc2c(F)ccc(Br)c2F)cc1.
What is the InChIKey of (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine?
The InChIKey is PENGANRNSVNCTJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-2-15(20)10-3-5-11(6-4-10)21-9-12-14(18)8-7-13(17)16(12)19/h3-8,15H,2,9,20H2,1H3/t15-/m0/s1.
What are the key properties of (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine?
(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine has a molecular weight of 356.21 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine is sourced from PubChem (CID 106262986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).