4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline

C16H13BrCl2FN — CID 107787702

IUPAC4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline
SMILESFc1ccc(C(Nc2ccc(Br)c(Cl)c2Cl)C2CC2)cc1
InChIInChI=1S/C16H13BrCl2FN/c17-12-7-8-13(15(19)14(12)18)21-16(9-1-2-9)10-3-5-11(20)6-4-10/h3-9,16,21H,1-2H2
InChIKeyPNQAMRFAXKLWDQ-UHFFFAOYSA-N
MW389.10 g/mol
LogP6.46
Rot. Bonds4

About 4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline

4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline (PubChem CID 107787702) has the molecular formula C16H13BrCl2FN and a molecular weight of 389.10 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline
PubChem CID107787702
Molecular FormulaC16H13BrCl2FN
Molecular Weight389.10 g/mol
Exact Mass386.96
IUPAC Name4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline
SMILESFc1ccc(C(Nc2ccc(Br)c(Cl)c2Cl)C2CC2)cc1
InChIInChI=1S/C16H13BrCl2FN/c17-12-7-8-13(15(19)14(12)18)21-16(9-1-2-9)10-3-5-11(20)6-4-10/h3-9,16,21H,1-2H2
InChIKeyPNQAMRFAXKLWDQ-UHFFFAOYSA-N
XLogP6.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.10
LogP ≤ 56.46
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

2-bromo-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43772571
2-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43774044
2-bromo-N-[cyclopropyl(phenyl)methyl]-5-fluoroaniline
CID 107633312
N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43763011
2-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-5-methylaniline
CID 107630861
4-bromo-N-[cyclopropyl-(4-fluorophenyl)methyl]-2-ethylaniline
CID 81287071
4-bromo-2,3-dichloro-N-[1-(3,5-difluorophenyl)ethyl]aniline
CID 107787506
5-bromo-N-[(4-chlorophenyl)-cyclopropylmethyl]-2-fluoroaniline
CID 43777577
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline
CID 63453951
N-[cyclopropyl-(4-fluorophenyl)methyl]-4-propan-2-ylaniline
CID 43760606
N-[cyclopropyl-(4-methylphenyl)methyl]-4-fluoro-2-methylaniline
CID 43764890
2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid
CID 107791302

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline (CID 107787702) is 4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline is Fc1ccc(C(Nc2ccc(Br)c(Cl)c2Cl)C2CC2)cc1.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline?
The InChIKey is PNQAMRFAXKLWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2FN/c17-12-7-8-13(15(19)14(12)18)21-16(9-1-2-9)10-3-5-11(20)6-4-10/h3-9,16,21H,1-2H2.
What are the key properties of 4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline?
4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline has a molecular weight of 389.10 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline is sourced from PubChem (CID 107787702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).