N-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine

C13H18BrClFN — CID 107446691

IUPACN-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC(F)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H18BrClFN/c1-13(2,3)17-8-11(16)6-9-4-5-10(14)7-12(9)15/h4-5,7,11,17H,6,8H2,1-3H3
InChIKeyMOITXEASSLCSHS-UHFFFAOYSA-N
MW322.65 g/mol
LogP4.37
Rot. Bonds4

About N-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine

N-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine (PubChem CID 107446691) has the molecular formula C13H18BrClFN and a molecular weight of 322.65 g/mol. Its IUPAC name is N-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine
PubChem CID107446691
Molecular FormulaC13H18BrClFN
Molecular Weight322.65 g/mol
Exact Mass321.03
IUPAC NameN-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC(F)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H18BrClFN/c1-13(2,3)17-8-11(16)6-9-4-5-10(14)7-12(9)15/h4-5,7,11,17H,6,8H2,1-3H3
InChIKeyMOITXEASSLCSHS-UHFFFAOYSA-N
XLogP4.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-(4-bromo-2-chlorophenyl)propyl]-2-methylpropan-2-amine
CID 82780847
4-bromo-2-chloro-1-(2-chloropropyl)benzene
CID 130480423
N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine
CID 106869454
N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
CID 83138456
1-(4-bromo-2-chlorophenyl)-3,3-dimethyl-N-propylbutan-2-amine
CID 113471252
1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol
CID 114270641
[1-(4-bromo-2-chlorophenyl)-3-methoxy-3-methylpentan-2-yl]hydrazine
CID 105274474
N-[(4-bromo-2-chlorophenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529394
1-(4-bromo-2-chlorophenyl)-N-ethyl-4-methoxy-4-methylpentan-2-amine
CID 103029350
(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838
2-[(4-bromo-2-chlorophenyl)methyl]-N-ethylpentan-1-amine
CID 113471443
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl]-4-methylpentan-1-amine
CID 63497978

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine?
The IUPAC name of N-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine (CID 107446691) is N-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine is CC(C)(C)NCC(F)Cc1ccc(Br)cc1Cl.
What is the InChIKey of N-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine?
The InChIKey is MOITXEASSLCSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFN/c1-13(2,3)17-8-11(16)6-9-4-5-10(14)7-12(9)15/h4-5,7,11,17H,6,8H2,1-3H3.
What are the key properties of N-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine?
N-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine has a molecular weight of 322.65 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107446691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).