1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene

C16H14BrClFN3 — CID 57438718

IUPAC1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene
SMILESCC(N=[N+]=[N-])C(Cc1ccc(Cl)cc1)c1cc(F)cc(Br)c1
InChIInChI=1S/C16H14BrClFN3/c1-10(21-22-20)16(6-11-2-4-14(18)5-3-11)12-7-13(17)9-15(19)8-12/h2-5,7-10,16H,6H2,1H3
InChIKeyLQXRFPBRCFPIGJ-UHFFFAOYSA-N
MW382.66 g/mol
LogP6.27
Rot. Bonds5

About 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene

1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene (PubChem CID 57438718) has the molecular formula C16H14BrClFN3 and a molecular weight of 382.66 g/mol. Its IUPAC name is 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene.

Molecular Properties

Compound Name1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene
PubChem CID57438718
Molecular FormulaC16H14BrClFN3
Molecular Weight382.66 g/mol
Exact Mass381.00
IUPAC Name1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene
SMILESCC(N=[N+]=[N-])C(Cc1ccc(Cl)cc1)c1cc(F)cc(Br)c1
InChIInChI=1S/C16H14BrClFN3/c1-10(21-22-20)16(6-11-2-4-14(18)5-3-11)12-7-13(17)9-15(19)8-12/h2-5,7-10,16H,6H2,1H3
InChIKeyLQXRFPBRCFPIGJ-UHFFFAOYSA-N
XLogP6.27
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-Azido-4-(4-chlorophenyl)-3-(3-fluorophenyl)butane
CID 22270368
3-(3-Bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine
CID 22270718
(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-fluorobutan-2-amine
CID 59682348
(2R)-1-(3-bromo-4-fluorophenyl)-2-(4-chloro-3-methylphenyl)butan-1-amine
CID 67537218
(2S)-2-(3-bromophenyl)-2-[(4-chlorophenyl)methyl]-3-fluoropropan-1-amine
CID 91389804
(1R,2S)-2-azido-2-(4-bromo-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)propan-1-amine
CID 123891001
5-Bromo-I+/--(4-chlorophenyl)-2-fluorobenzenemethanamine
CID 24692201
(3-Bromo-5-fluorophenyl)-(4-chlorophenyl)methanamine
CID 43248319
2-(3-Bromo-4-fluorophenyl)-1-(4-chlorophenyl)ethanamine
CID 54971661
1-(2-Bromo-4-fluorophenyl)-3-(4-chlorophenyl)propan-2-amine
CID 55095009
1-(3-Bromophenyl)-3-(2-chloro-4-fluorophenyl)propan-2-amine
CID 55095683
1-(5-Bromo-2-fluorophenyl)-2-(4-chlorophenyl)propan-2-amine
CID 55186392

Frequently Asked Questions

What is the IUPAC name of 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene?
The IUPAC name of 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene (CID 57438718) is 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene.
What is the SMILES notation for 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene?
The canonical SMILES for 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene is CC(N=[N+]=[N-])C(Cc1ccc(Cl)cc1)c1cc(F)cc(Br)c1.
What is the InChIKey of 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene?
The InChIKey is LQXRFPBRCFPIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFN3/c1-10(21-22-20)16(6-11-2-4-14(18)5-3-11)12-7-13(17)9-15(19)8-12/h2-5,7-10,16H,6H2,1H3.
What are the key properties of 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene?
1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene has a molecular weight of 382.66 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-bromo-5-fluorobenzene is sourced from PubChem (CID 57438718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).