1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine

C17H27BrFN — CID 115818913

IUPAC1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine
SMILESCNC(Cc1ccc(F)c(Br)c1)CC(C)CC(C)(C)C
InChIInChI=1S/C17H27BrFN/c1-12(11-17(2,3)4)8-14(20-5)9-13-6-7-16(19)15(18)10-13/h6-7,10,12,14,20H,8-9,11H2,1-5H3
InChIKeyYORKYCHRDQPCCH-UHFFFAOYSA-N
MW344.31 g/mol
LogP5.18
Rot. Bonds6

About 1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine

1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine (PubChem CID 115818913) has the molecular formula C17H27BrFN and a molecular weight of 344.31 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine
PubChem CID115818913
Molecular FormulaC17H27BrFN
Molecular Weight344.31 g/mol
Exact Mass343.13
IUPAC Name1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine
SMILESCNC(Cc1ccc(F)c(Br)c1)CC(C)CC(C)(C)C
InChIInChI=1S/C17H27BrFN/c1-12(11-17(2,3)4)8-14(20-5)9-13-6-7-16(19)15(18)10-13/h6-7,10,12,14,20H,8-9,11H2,1-5H3
InChIKeyYORKYCHRDQPCCH-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.31
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromophenyl)-N,4,6,6-tetramethylheptan-2-amine
CID 115789167
1-(3-bromo-4-fluorophenyl)-3-(4-bromophenyl)-N-methylpropan-2-amine
CID 63412804
1-(3-bromo-4-fluorophenyl)-N-methyl-3-propan-2-yloxypropan-2-amine
CID 105111283
1-(3-bromo-4-fluorophenyl)-N-methylnonan-2-amine
CID 115819004
1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105111701
[1-(3-bromo-4-fluorophenyl)-5-methoxy-4-methylpentan-2-yl]hydrazine
CID 105290502
1-(3-bromo-4-fluorophenyl)-3-(2-chlorophenyl)-N-methylpropan-2-amine
CID 63414842
1-(3-bromo-4-fluorophenyl)-N-methyl-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine
CID 103475480
1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol
CID 115829363
3-(3-bromo-4-fluorophenyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 62528281
1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine
CID 115817712
1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 66073323

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine (CID 115818913) is 1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine is CNC(Cc1ccc(F)c(Br)c1)CC(C)CC(C)(C)C.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine?
The InChIKey is YORKYCHRDQPCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrFN/c1-12(11-17(2,3)4)8-14(20-5)9-13-6-7-16(19)15(18)10-13/h6-7,10,12,14,20H,8-9,11H2,1-5H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine?
1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine has a molecular weight of 344.31 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine is sourced from PubChem (CID 115818913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).