4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline

C10H12BrFN2 — CID 130691425

IUPAC4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline
SMILESNc1c(F)cc([C@@H](N)C2CC2)cc1Br
InChIInChI=1S/C10H12BrFN2/c11-7-3-6(4-8(12)10(7)14)9(13)5-1-2-5/h3-5,9H,1-2,13-14H2/t9-/m0/s1
InChIKeyOQXMTYHQCXYXHB-VIFPVBQESA-N
MW259.12 g/mol
LogP2.58
Rot. Bonds2

About 4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline

4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline (PubChem CID 130691425) has the molecular formula C10H12BrFN2 and a molecular weight of 259.12 g/mol. Its IUPAC name is 4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline.

Molecular Properties

Compound Name4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline
PubChem CID130691425
Molecular FormulaC10H12BrFN2
Molecular Weight259.12 g/mol
Exact Mass258.02
IUPAC Name4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline
SMILESNc1c(F)cc([C@@H](N)C2CC2)cc1Br
InChIInChI=1S/C10H12BrFN2/c11-7-3-6(4-8(12)10(7)14)9(13)5-1-2-5/h3-5,9H,1-2,13-14H2/t9-/m0/s1
InChIKeyOQXMTYHQCXYXHB-VIFPVBQESA-N
XLogP2.58
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-(3-bromo-4-fluorophenyl)-cyclopropylmethanamine
CID 130739408
4-[(R)-amino(cyclopropyl)methyl]-2,6-dibromophenol;hydrochloride
CID 171200000
cyclopropyl-(3,5-difluorophenyl)methanamine
CID 62789483
(R)-(3-bromo-4-fluorophenyl)-cyclobutylmethanamine
CID 130054470
(R)-(4-bromo-3-fluorophenyl)-cyclopentylmethanamine;hydrochloride
CID 171201791
(S)-cyclopropyl-(3,4-difluorophenyl)methanamine;hydrochloride
CID 171229648
(S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171221330
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride
CID 171219014
4-[(R)-amino(cyclopropyl)methyl]-2-fluorophenol
CID 55254203
(S)-(4-bromo-2,6-difluorophenyl)-cyclopropylmethanamine;hydrochloride
CID 171226288
(S)-(2-bromo-4-fluoro-5-methylphenyl)-cyclopropylmethanamine
CID 131080956
(R)-(2-bromo-4-fluorophenyl)-cyclopropylmethanamine
CID 97290671

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline?
The IUPAC name of 4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline (CID 130691425) is 4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline.
What is the SMILES notation for 4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline?
The canonical SMILES for 4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline is Nc1c(F)cc([C@@H](N)C2CC2)cc1Br.
What is the InChIKey of 4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline?
The InChIKey is OQXMTYHQCXYXHB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12BrFN2/c11-7-3-6(4-8(12)10(7)14)9(13)5-1-2-5/h3-5,9H,1-2,13-14H2/t9-/m0/s1.
What are the key properties of 4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline?
4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline has a molecular weight of 259.12 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline is sourced from PubChem (CID 130691425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).