(1R,2S)-2-azido-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine

C16H13ClF4N4 — CID 123995626

IUPAC(1R,2S)-2-azido-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine
SMILESC[C@](N=[N+]=[N-])(c1ccc(C(F)(F)F)cc1)[C@H](N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H13ClF4N4/c1-15(24-25-23,10-3-5-11(6-4-10)16(19,20)21)14(22)9-2-7-12(17)13(18)8-9/h2-8,14H,22H2,1H3/t14-,15+/m1/s1
InChIKeyONIIXLYVHBLRAM-CABCVRRESA-N
MW372.75 g/mol
LogP5.72
Rot. Bonds4

About (1R,2S)-2-azido-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine

(1R,2S)-2-azido-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 123995626) has the molecular formula C16H13ClF4N4 and a molecular weight of 372.75 g/mol. Its IUPAC name is (1R,2S)-2-azido-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name(1R,2S)-2-azido-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID123995626
Molecular FormulaC16H13ClF4N4
Molecular Weight372.75 g/mol
Exact Mass372.08
IUPAC Name(1R,2S)-2-azido-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine
SMILESC[C@](N=[N+]=[N-])(c1ccc(C(F)(F)F)cc1)[C@H](N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H13ClF4N4/c1-15(24-25-23,10-3-5-11(6-4-10)16(19,20)21)14(22)9-2-7-12(17)13(18)8-9/h2-8,14H,22H2,1H3/t14-,15+/m1/s1
InChIKeyONIIXLYVHBLRAM-CABCVRRESA-N
XLogP5.72
TPSA74.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.75
LogP ≤ 55.72
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

(2-Chloro-4-fluorophenyl)(4-methylphenyl)methanamine
CID 43184900
(4-Chlorophenyl)(4-fluorophenyl)methanamine
CID 4455529
(4-Chlorophenyl)(3-fluorophenyl)methanamine
CID 24688612
(4-Chlorophenyl)(2-fluorophenyl)methanamine
CID 24689178
(4-Chlorophenyl)(4-methylphenyl)methanamine
CID 43184832
(4-Chlorophenyl)[4-(trifluoromethyl)phenyl]methanamine
CID 43185145
(4-Chlorophenyl)(3-fluoro-5-(trifluoromethyl)phenyl)methanamine hydrochloride
CID 138008025
[4-(4-Chlorophenyl)-2-fluorophenyl]methanamine
CID 61026033
1-[2-(4-Chloro-3-fluorophenyl)phenyl]but-3-en-1-amine
CID 18357600
1-[2-(4-Chloro-2-fluorophenyl)phenyl]but-3-en-1-amine
CID 18357670
(4-Chlorophenyl)[3-(trifluoromethyl)phenyl]methanamine
CID 21528797
2-Azido-4-(4-chlorophenyl)-3-(3-fluorophenyl)butane
CID 22270368

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-azido-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of (1R,2S)-2-azido-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine (CID 123995626) is (1R,2S)-2-azido-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for (1R,2S)-2-azido-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for (1R,2S)-2-azido-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine is C[C@](N=[N+]=[N-])(c1ccc(C(F)(F)F)cc1)[C@H](N)c1ccc(Cl)c(F)c1.
What is the InChIKey of (1R,2S)-2-azido-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is ONIIXLYVHBLRAM-CABCVRRESA-N. The full InChI is InChI=1S/C16H13ClF4N4/c1-15(24-25-23,10-3-5-11(6-4-10)16(19,20)21)14(22)9-2-7-12(17)13(18)8-9/h2-8,14H,22H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1R,2S)-2-azido-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine?
(1R,2S)-2-azido-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 372.75 g/mol, XLogP of 5.72, 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-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 123995626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).