(1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine

C15H12BrClF2N4 — CID 123891001

IUPAC(1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine
SMILESC[C@](N=[N+]=[N-])(c1ccc(Br)cc1F)[C@H](N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H12BrClF2N4/c1-15(22-23-21,10-4-3-9(16)7-12(10)18)14(20)8-2-5-11(17)13(19)6-8/h2-7,14H,20H2,1H3/t14-,15+/m1/s1
InChIKeyOICFZOQCAQXPHG-CABCVRRESA-N
MW401.64 g/mol
LogP5.61
Rot. Bonds4

About (1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine

(1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine (PubChem CID 123891001) has the molecular formula C15H12BrClF2N4 and a molecular weight of 401.64 g/mol. Its IUPAC name is (1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine.

Molecular Properties

Compound Name(1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine
PubChem CID123891001
Molecular FormulaC15H12BrClF2N4
Molecular Weight401.64 g/mol
Exact Mass399.99
IUPAC Name(1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine
SMILESC[C@](N=[N+]=[N-])(c1ccc(Br)cc1F)[C@H](N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H12BrClF2N4/c1-15(22-23-21,10-4-3-9(16)7-12(10)18)14(20)8-2-5-11(17)13(19)6-8/h2-7,14H,20H2,1H3/t14-,15+/m1/s1
InChIKeyOICFZOQCAQXPHG-CABCVRRESA-N
XLogP5.61
TPSA74.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[3-Azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene
CID 57438718
1-(4-Chlorophenyl)-2-(3,4-difluorophenyl)propane-1,2-diamine
CID 58007422
(1R,2S)-2-(4-chloro-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propane-1,2-diamine
CID 67058379
(1R,2S)-1-(4-chlorophenyl)-2-(3,4-difluorophenyl)propane-1,2-diamine
CID 68804653
(2S)-2-(4-chloro-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propane-1,2-diamine
CID 70237445
(1R,2S)-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propane-1,2-diamine
CID 123279976
(2R,3R)-2-(4-bromo-2-fluorophenyl)-3-(4-chloro-3-fluorophenyl)-2-methylaziridine
CID 123921668
(1R,2S)-2-azido-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 123995626
(1S)-1-(4-bromophenyl)-1-(4-chlorophenyl)-2,2,2-trifluoroethanamine
CID 149576393
1-(4-Bromophenyl)-1-(4-chlorophenyl)-2,2,2-trifluoroethanamine
CID 175254628
1-(4-Bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine
CID 175928735
5-Bromo-I+/--(4-chlorophenyl)-2-fluorobenzenemethanamine
CID 24692201

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine?
The IUPAC name of (1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine (CID 123891001) is (1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine.
What is the SMILES notation for (1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine?
The canonical SMILES for (1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine is C[C@](N=[N+]=[N-])(c1ccc(Br)cc1F)[C@H](N)c1ccc(Cl)c(F)c1.
What is the InChIKey of (1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine?
The InChIKey is OICFZOQCAQXPHG-CABCVRRESA-N. The full InChI is InChI=1S/C15H12BrClF2N4/c1-15(22-23-21,10-4-3-9(16)7-12(10)18)14(20)8-2-5-11(17)13(19)6-8/h2-7,14H,20H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine?
(1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine has a molecular weight of 401.64 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine is sourced from PubChem (CID 123891001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).