(2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine

C9H10BrF2N — CID 130658227

IUPAC(2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine
SMILESC[C@H](N)Cc1ccc(F)c(F)c1Br
InChIInChI=1S/C9H10BrF2N/c1-5(13)4-6-2-3-7(11)9(12)8(6)10/h2-3,5H,4,13H2,1H3/t5-/m0/s1
InChIKeyNVQRKUPPWOAFMO-YFKPBYRVSA-N
MW250.09 g/mol
LogP2.62
Rot. Bonds2

About (2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine

(2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine (PubChem CID 130658227) has the molecular formula C9H10BrF2N and a molecular weight of 250.09 g/mol. Its IUPAC name is (2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine
PubChem CID130658227
Molecular FormulaC9H10BrF2N
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Name(2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine
SMILESC[C@H](N)Cc1ccc(F)c(F)c1Br
InChIInChI=1S/C9H10BrF2N/c1-5(13)4-6-2-3-7(11)9(12)8(6)10/h2-3,5H,4,13H2,1H3/t5-/m0/s1
InChIKeyNVQRKUPPWOAFMO-YFKPBYRVSA-N
XLogP2.62
TPSA26.02 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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)propan-2-amine
CID 117378215
4-(2-aminopropyl)-2-bromo-3-fluorophenol
CID 117372695
1-(2-bromo-3,6-difluorophenyl)propan-2-amine
CID 127010991
1-(2,3,6-trifluorophenyl)propan-2-amine
CID 55253455
(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 103739050
1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 84699199
(2S)-1-(2-bromo-5-fluorophenyl)propan-2-amine
CID 71270516
(2R)-1-(3-bromo-2-fluorophenyl)propan-2-amine
CID 130682344
1-[4-bromo-2-(5-bromo-2-fluorophenoxy)phenyl]propan-2-amine
CID 114677140
3-[(2R)-2-aminopropyl]-2-bromophenol
CID 130742864
1-(2,4-difluorophenyl)propan-2-amine;hydrochloride
CID 155973682
1-(2-bromo-3,4-dimethoxyphenyl)propan-2-amine
CID 90237354

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine?
The IUPAC name of (2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine (CID 130658227) is (2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine.
What is the SMILES notation for (2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine?
The canonical SMILES for (2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine is C[C@H](N)Cc1ccc(F)c(F)c1Br.
What is the InChIKey of (2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine?
The InChIKey is NVQRKUPPWOAFMO-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10BrF2N/c1-5(13)4-6-2-3-7(11)9(12)8(6)10/h2-3,5H,4,13H2,1H3/t5-/m0/s1.
What are the key properties of (2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine?
(2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine has a molecular weight of 250.09 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine is sourced from PubChem (CID 130658227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).