1-(2-bromo-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine

C12H13BrF5NO — CID 103475087

IUPAC1-(2-bromo-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine
SMILESNC(COCC(F)(F)C(F)F)Cc1cc(F)ccc1Br
InChIInChI=1S/C12H13BrF5NO/c13-10-2-1-8(14)3-7(10)4-9(19)5-20-6-12(17,18)11(15)16/h1-3,9,11H,4-6,19H2
InChIKeyVXYZOFYTTCCXLO-UHFFFAOYSA-N
MW362.14 g/mol
LogP3.38
Rot. Bonds7

About 1-(2-bromo-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine

1-(2-bromo-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine (PubChem CID 103475087) has the molecular formula C12H13BrF5NO and a molecular weight of 362.14 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine
PubChem CID103475087
Molecular FormulaC12H13BrF5NO
Molecular Weight362.14 g/mol
Exact Mass361.01
IUPAC Name1-(2-bromo-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine
SMILESNC(COCC(F)(F)C(F)F)Cc1cc(F)ccc1Br
InChIInChI=1S/C12H13BrF5NO/c13-10-2-1-8(14)3-7(10)4-9(19)5-20-6-12(17,18)11(15)16/h1-3,9,11H,4-6,19H2
InChIKeyVXYZOFYTTCCXLO-UHFFFAOYSA-N
XLogP3.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol
CID 103474046
[1-(2-bromo-4-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-yl]hydrazine
CID 103477734
1-(5-chloro-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine
CID 103475184
1-(2-bromo-5-fluorophenyl)pentan-2-amine
CID 62601078
1-(2-bromo-5-fluorophenyl)-5-methylhexan-2-amine
CID 62604665
(2S)-1-(2-bromo-5-fluorophenyl)propan-2-amine
CID 71270516
1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine
CID 65132660
1-(2-bromo-5-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine
CID 102928014
1-(1-benzothiophen-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine
CID 103474741
1-(2-bromo-5-fluorophenyl)-3-(2,3-difluorophenyl)propan-2-amine
CID 115843743
1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103214921
1-(2-chloro-4-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol
CID 103473957

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine (CID 103475087) is 1-(2-bromo-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine is NC(COCC(F)(F)C(F)F)Cc1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine?
The InChIKey is VXYZOFYTTCCXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF5NO/c13-10-2-1-8(14)3-7(10)4-9(19)5-20-6-12(17,18)11(15)16/h1-3,9,11H,4-6,19H2.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine?
1-(2-bromo-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine has a molecular weight of 362.14 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine is sourced from PubChem (CID 103475087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).