(1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine

C9H10BrF2N — CID 131091332

IUPAC(1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine
SMILESCN[C@@H](C)c1cc(F)c(F)cc1Br
InChIInChI=1S/C9H10BrF2N/c1-5(13-2)6-3-8(11)9(12)4-7(6)10/h3-5,13H,1-2H3/t5-/m0/s1
InChIKeyCCUZPGQKVLEPAF-YFKPBYRVSA-N
MW250.09 g/mol
LogP3.01
Rot. Bonds2

About (1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine

(1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine (PubChem CID 131091332) has the molecular formula C9H10BrF2N and a molecular weight of 250.09 g/mol. Its IUPAC name is (1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name(1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine
PubChem CID131091332
Molecular FormulaC9H10BrF2N
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Name(1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine
SMILESCN[C@@H](C)c1cc(F)c(F)cc1Br
InChIInChI=1S/C9H10BrF2N/c1-5(13-2)6-3-8(11)9(12)4-7(6)10/h3-5,13H,1-2H3/t5-/m0/s1
InChIKeyCCUZPGQKVLEPAF-YFKPBYRVSA-N
XLogP3.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-bromo-5-chlorophenyl)-N-methylethanamine
CID 131168067
2,5-difluoro-4-[(1S)-1-(methylamino)ethyl]phenol
CID 130706307
1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine
CID 129130089
1-(2-bromo-5-chloro-4-methylphenyl)-N-methylethanamine
CID 126980983
1-bromo-2,5-difluoro-4-propan-2-ylbenzene
CID 58333577
(1R)-1-(4-chloro-2-fluorophenyl)-N-methylethanamine
CID 55276652
(1S)-1-(2-bromophenyl)-N-methylethanamine
CID 30122083
1-(2-bromo-4-chlorophenyl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
CID 107987636
1-(6-bromo-2,3-difluorophenyl)-N-methylethanamine
CID 165477245
1-(4-bromo-2,5-difluorophenyl)-2-cyclopropyl-N-methylpropan-1-amine
CID 83154592
1-(4-bromo-2,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine
CID 103309676
(1S)-1-(5-bromo-2-chloro-4-pyridinyl)-N-methylethanamine
CID 130737898

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine?
The IUPAC name of (1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine (CID 131091332) is (1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine.
What is the SMILES notation for (1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine?
The canonical SMILES for (1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine is CN[C@@H](C)c1cc(F)c(F)cc1Br.
What is the InChIKey of (1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine?
The InChIKey is CCUZPGQKVLEPAF-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10BrF2N/c1-5(13-2)6-3-8(11)9(12)4-7(6)10/h3-5,13H,1-2H3/t5-/m0/s1.
What are the key properties of (1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine?
(1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine has a molecular weight of 250.09 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine is sourced from PubChem (CID 131091332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).